REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2z4n_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 V N -1.083 118.850 119.914 0.031 0.000 2.273 2 V HA 0.348 4.468 4.120 0.000 0.000 0.242 2 V C 1.074 177.186 176.094 0.029 0.000 1.035 2 V CA 0.879 63.197 62.300 0.031 0.000 1.013 2 V CB -1.741 30.098 31.823 0.026 0.000 0.652 2 V HN 2.208 nan 8.190 nan 0.000 0.452 3 V N 0.986 120.914 119.914 0.022 0.000 3.550 3 V HA -0.157 3.963 4.120 0.000 0.000 0.505 3 V C 0.608 176.714 176.094 0.020 0.000 0.682 3 V CA 0.933 63.245 62.300 0.019 0.000 2.053 3 V CB -1.060 30.775 31.823 0.020 0.000 2.480 3 V HN 0.800 nan 8.190 nan 0.000 0.509 4 K N 2.185 122.593 120.400 0.014 0.000 2.952 4 K HA 0.678 4.998 4.320 0.000 0.000 0.323 4 K C -0.048 176.561 176.600 0.014 0.000 1.003 4 K CA 0.171 56.466 56.287 0.012 0.000 1.156 4 K CB 0.920 33.421 32.500 0.001 0.000 1.339 4 K HN 0.895 nan 8.250 nan 0.000 0.516 5 C N 1.593 120.897 119.300 0.006 0.000 2.752 5 C HA 0.288 4.748 4.460 0.000 0.000 0.360 5 C C -0.694 174.292 174.990 -0.006 0.000 1.081 5 C CA -1.271 57.753 59.018 0.009 0.000 1.272 5 C CB 1.554 29.309 27.740 0.025 0.000 1.754 5 C HN 0.498 nan 8.230 nan 0.000 0.483 6 K N 2.693 123.091 120.400 -0.003 0.000 2.489 6 K HA 0.098 4.418 4.320 0.000 0.000 0.278 6 K C -2.043 174.550 176.600 -0.013 0.000 1.000 6 K CA -0.781 55.501 56.287 -0.010 0.000 1.012 6 K CB 0.479 32.977 32.500 -0.004 0.000 0.903 6 K HN 0.357 nan 8.250 nan 0.000 0.485 7 P HA -0.031 nan 4.420 nan 0.000 0.285 7 P C 0.863 178.158 177.300 -0.009 0.000 1.521 7 P CA 0.428 63.511 63.100 -0.028 0.000 0.792 7 P CB -0.015 31.659 31.700 -0.043 0.000 1.613 8 T N -1.767 112.787 114.554 -0.000 0.000 2.778 8 T HA -0.112 4.238 4.350 0.000 0.000 0.269 8 T C 0.744 175.451 174.700 0.011 0.000 1.050 8 T CA 1.721 63.825 62.100 0.006 0.000 1.137 8 T CB -0.214 68.661 68.868 0.010 0.000 0.860 8 T HN 0.376 nan 8.240 nan 0.000 0.468 9 S N -0.019 115.691 115.700 0.017 0.000 2.587 9 S HA 0.607 5.077 4.470 0.000 0.000 0.269 9 S C -3.327 171.291 174.600 0.031 0.000 1.154 9 S CA -1.492 56.722 58.200 0.023 0.000 0.824 9 S CB 1.791 65.007 63.200 0.028 0.000 1.118 9 S HN 0.111 nan 8.310 nan 0.000 0.462 10 P HA 0.358 nan 4.420 nan 0.000 0.271 10 P C 0.932 178.262 177.300 0.051 0.000 1.218 10 P CA 1.173 64.300 63.100 0.046 0.000 0.780 10 P CB 0.206 31.925 31.700 0.033 0.000 0.901 11 G N 1.942 110.785 108.800 0.072 0.000 2.160 11 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 11 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 11 G C 0.836 175.776 174.900 0.068 0.000 1.008 11 G CA 0.090 45.221 45.100 0.052 0.000 0.724 11 G HN 0.640 nan 8.290 nan 0.000 0.514 12 R N -0.714 119.838 120.500 0.086 0.000 2.540 12 R HA 0.094 4.434 4.340 0.000 0.000 0.273 12 R C 2.177 178.511 176.300 0.057 0.000 0.937 12 R CA 0.726 56.871 56.100 0.075 0.000 1.127 12 R CB -0.128 30.209 30.300 0.061 0.000 1.745 12 R HN 0.580 nan 8.270 nan 0.000 0.485 13 R N -0.896 119.633 120.500 0.050 0.000 2.235 13 R HA 0.005 4.345 4.340 0.000 0.000 0.213 13 R C 0.450 176.652 176.300 -0.162 0.000 1.059 13 R CA 1.554 57.620 56.100 -0.058 0.000 0.997 13 R CB -0.168 30.070 30.300 -0.103 0.000 0.884 13 R HN 0.174 nan 8.270 nan 0.000 0.462 14 H N 0.039 119.112 119.070 0.005 0.000 2.557 14 H HA 0.243 4.799 4.556 0.000 0.000 0.281 14 H C 0.188 175.520 175.328 0.007 0.000 0.990 14 H CA 0.255 56.305 56.048 0.002 0.000 1.278 14 H CB 0.499 30.258 29.762 -0.005 0.000 1.451 14 H HN -0.139 nan 8.280 nan 0.000 0.516 15 V N 2.153 122.145 119.914 0.130 0.000 2.814 15 V HA -0.137 3.983 4.120 0.000 0.000 0.298 15 V C 0.089 176.222 176.094 0.066 0.000 1.195 15 V CA 0.699 63.053 62.300 0.089 0.000 1.323 15 V CB -0.133 31.741 31.823 0.085 0.000 0.842 15 V HN 0.098 nan 8.190 nan 0.000 0.494 16 V N 6.234 126.183 119.914 0.059 0.000 2.380 16 V HA 0.266 4.386 4.120 0.000 0.000 0.268 16 V C 0.371 176.492 176.094 0.046 0.000 1.008 16 V CA -0.862 61.465 62.300 0.044 0.000 0.823 16 V CB 0.956 32.800 31.823 0.035 0.000 1.053 16 V HN 0.917 nan 8.190 nan 0.000 0.446 17 K N 1.905 122.335 120.400 0.051 0.000 2.284 17 K HA 0.562 4.882 4.320 0.000 0.000 0.243 17 K C -0.275 176.358 176.600 0.055 0.000 1.075 17 K CA -0.233 56.089 56.287 0.059 0.000 0.868 17 K CB 0.852 33.385 32.500 0.055 0.000 1.157 17 K HN 0.334 nan 8.250 nan 0.000 0.512 18 V N 1.316 121.270 119.914 0.067 0.000 2.707 18 V HA 0.201 4.321 4.120 0.000 0.000 0.271 18 V C -1.573 174.568 176.094 0.077 0.000 1.013 18 V CA -0.741 61.603 62.300 0.073 0.000 0.908 18 V CB 1.261 33.141 31.823 0.095 0.000 1.051 18 V HN 0.476 nan 8.190 nan 0.000 0.476 19 V N 3.207 123.154 119.914 0.055 0.000 2.394 19 V HA 0.707 4.827 4.120 0.000 0.000 0.282 19 V C 0.024 176.147 176.094 0.048 0.000 1.031 19 V CA -0.305 62.022 62.300 0.045 0.000 0.881 19 V CB 1.637 33.475 31.823 0.025 0.000 0.982 19 V HN 0.739 nan 8.190 nan 0.000 0.451 20 N N 6.620 125.354 118.700 0.057 0.000 3.012 20 N HA 0.407 5.147 4.740 0.000 0.000 0.270 20 N C -1.268 174.269 175.510 0.045 0.000 1.469 20 N CA -2.132 50.952 53.050 0.056 0.000 0.928 20 N CB 1.424 39.957 38.487 0.076 0.000 1.219 20 N HN 0.543 nan 8.380 nan 0.000 0.492 21 P HA -0.220 nan 4.420 nan 0.000 0.219 21 P C 0.492 177.809 177.300 0.028 0.000 1.145 21 P CA 1.229 64.341 63.100 0.021 0.000 0.813 21 P CB 0.220 31.929 31.700 0.015 0.000 0.771 22 E N -1.022 119.199 120.200 0.035 0.000 2.526 22 E HA 0.015 4.365 4.350 0.000 0.000 0.198 22 E C 0.031 176.665 176.600 0.058 0.000 1.091 22 E CA -0.148 56.276 56.400 0.039 0.000 0.880 22 E CB -0.408 29.312 29.700 0.032 0.000 0.873 22 E HN 0.154 nan 8.360 nan 0.000 0.527 23 L N 2.370 123.633 121.223 0.067 0.000 2.292 23 L HA 0.185 4.525 4.340 0.000 0.000 0.284 23 L C 0.105 177.044 176.870 0.115 0.000 1.065 23 L CA -0.771 54.128 54.840 0.099 0.000 0.806 23 L CB 0.708 42.834 42.059 0.111 0.000 1.175 23 L HN 0.190 nan 8.230 nan 0.000 0.431 24 H N 2.885 121.979 119.070 0.040 0.000 3.177 24 H HA -0.093 4.463 4.556 0.000 0.000 0.313 24 H C 0.577 175.918 175.328 0.021 0.000 0.983 24 H CA 1.117 57.186 56.048 0.034 0.000 1.358 24 H CB 0.620 30.414 29.762 0.053 0.000 1.294 24 H HN 0.536 nan 8.280 nan 0.000 0.587 25 K N 3.215 123.389 120.400 -0.376 0.000 2.354 25 K HA 0.153 4.473 4.320 0.000 0.000 0.194 25 K C 1.097 177.378 176.600 -0.531 0.000 1.038 25 K CA 0.427 56.504 56.287 -0.349 0.000 1.052 25 K CB 0.820 33.226 32.500 -0.157 0.000 0.861 25 K HN 0.736 nan 8.250 nan 0.000 0.535 26 G N 1.216 109.324 108.800 -1.153 0.000 2.531 26 G HA2 0.219 4.179 3.960 0.000 0.000 0.281 26 G HA3 0.219 4.179 3.960 0.000 0.000 0.281 26 G C -0.625 174.073 174.900 -0.337 0.000 1.382 26 G CA -0.503 44.253 45.100 -0.574 0.000 1.045 26 G HN -0.015 nan 8.290 nan 0.000 0.533 27 K N 0.877 121.310 120.400 0.055 0.000 2.107 27 K HA 0.328 4.648 4.320 0.000 0.000 0.251 27 K C -1.968 174.807 176.600 0.292 0.000 1.012 27 K CA -1.076 55.287 56.287 0.127 0.000 0.920 27 K CB 0.914 33.467 32.500 0.088 0.000 1.033 27 K HN 0.293 nan 8.250 nan 0.000 0.478 28 P HA -0.019 nan 4.420 nan 0.000 0.274 28 P C -0.571 176.901 177.300 0.287 0.000 1.256 28 P CA -0.348 62.930 63.100 0.298 0.000 0.795 28 P CB 0.385 32.232 31.700 0.245 0.000 1.038 29 F N 1.343 121.375 119.950 0.137 0.000 2.650 29 F HA 0.214 4.741 4.527 0.000 0.000 0.338 29 F C 1.639 177.467 175.800 0.048 0.000 1.311 29 F CA -0.444 57.570 58.000 0.024 0.000 1.106 29 F CB -1.212 37.709 39.000 -0.131 0.000 1.500 29 F HN 0.472 nan 8.300 nan 0.000 0.670 30 A N 6.230 128.987 122.820 -0.105 0.000 1.916 30 A HA -0.249 4.071 4.320 0.000 0.000 0.224 30 A C -0.435 176.999 177.584 -0.250 0.000 1.366 30 A CA 2.052 54.002 52.037 -0.145 0.000 0.692 30 A CB -2.357 16.565 19.000 -0.129 0.000 0.841 30 A HN 0.614 nan 8.150 nan 0.000 0.480 31 P HA 0.056 nan 4.420 nan 0.000 0.288 31 P C -0.014 177.129 177.300 -0.262 0.000 1.448 31 P CA 0.874 63.710 63.100 -0.440 0.000 0.764 31 P CB -0.364 30.960 31.700 -0.626 0.000 1.472 32 L N -0.754 120.405 121.223 -0.107 0.000 3.443 32 L HA 0.329 4.669 4.340 0.000 0.000 0.339 32 L C -0.007 176.962 176.870 0.166 0.000 1.326 32 L CA -0.016 54.884 54.840 0.100 0.000 0.920 32 L CB 0.421 42.621 42.059 0.235 0.000 1.364 32 L HN -0.077 nan 8.230 nan 0.000 0.612 33 L N 0.274 121.557 121.223 0.099 0.000 2.303 33 L HA 0.624 4.964 4.340 0.000 0.000 0.256 33 L C -0.670 176.264 176.870 0.107 0.000 1.034 33 L CA -0.615 54.296 54.840 0.118 0.000 0.832 33 L CB 2.309 44.417 42.059 0.082 0.000 1.403 33 L HN 0.116 nan 8.230 nan 0.000 0.419 34 E N 0.491 120.769 120.200 0.129 0.000 2.665 34 E HA 0.254 4.604 4.350 0.000 0.000 0.396 34 E C -0.797 175.851 176.600 0.080 0.000 1.050 34 E CA -0.801 55.653 56.400 0.090 0.000 0.731 34 E CB 0.912 30.662 29.700 0.084 0.000 1.568 34 E HN 0.466 nan 8.360 nan 0.000 0.385 35 K N 1.151 121.588 120.400 0.062 0.000 2.140 35 K HA -0.277 4.043 4.320 0.000 0.000 0.322 35 K C -0.119 176.522 176.600 0.069 0.000 1.645 35 K CA 1.617 57.935 56.287 0.051 0.000 0.779 35 K CB -0.783 31.735 32.500 0.030 0.000 0.959 35 K HN 0.745 nan 8.250 nan 0.000 0.857 36 N N -1.880 116.849 118.700 0.048 0.000 2.518 36 N HA -0.087 4.653 4.740 0.000 0.000 0.301 36 N C -1.524 174.005 175.510 0.031 0.000 0.692 36 N CA 1.242 54.322 53.050 0.050 0.000 0.847 36 N CB -0.047 38.489 38.487 0.083 0.000 2.321 36 N HN 0.623 nan 8.380 nan 0.000 1.339 37 S N 2.024 117.747 115.700 0.037 0.000 3.232 37 S HA -0.103 4.367 4.470 0.000 0.000 0.706 37 S C -0.365 174.255 174.600 0.034 0.000 0.765 37 S CA 0.142 58.361 58.200 0.031 0.000 1.402 37 S CB -0.578 62.633 63.200 0.019 0.000 1.062 37 S HN 0.368 nan 8.310 nan 0.000 0.744 38 K N 2.028 122.454 120.400 0.043 0.000 2.344 38 K HA 0.280 4.600 4.320 0.000 0.000 0.260 38 K C 1.645 178.264 176.600 0.032 0.000 0.988 38 K CA 0.359 56.673 56.287 0.046 0.000 0.909 38 K CB 0.312 32.846 32.500 0.055 0.000 0.968 38 K HN 0.868 nan 8.250 nan 0.000 0.505 39 S N -1.327 114.391 115.700 0.030 0.000 2.619 39 S HA 0.148 4.618 4.470 0.000 0.000 0.238 39 S C 1.190 175.802 174.600 0.021 0.000 1.068 39 S CA 0.350 58.562 58.200 0.020 0.000 0.926 39 S CB 0.248 63.454 63.200 0.011 0.000 0.864 39 S HN 0.814 nan 8.310 nan 0.000 0.493 40 G N 1.660 110.477 108.800 0.029 0.000 2.179 40 G HA2 0.062 4.022 3.960 0.000 0.000 0.257 40 G HA3 0.062 4.022 3.960 0.000 0.000 0.257 40 G C 1.183 176.095 174.900 0.020 0.000 1.010 40 G CA 0.455 45.573 45.100 0.030 0.000 0.736 40 G HN 1.855 nan 8.290 nan 0.000 0.513 41 G N -1.616 107.193 108.800 0.014 0.000 2.203 41 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 41 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 41 G C 0.569 175.467 174.900 -0.003 0.000 1.012 41 G CA 1.379 46.480 45.100 0.002 0.000 0.749 41 G HN 0.989 nan 8.290 nan 0.000 0.512 42 R N -0.057 120.444 120.500 0.002 0.000 2.577 42 R HA 0.552 4.892 4.340 0.000 0.000 0.269 42 R C 0.975 177.271 176.300 -0.006 0.000 1.084 42 R CA -0.111 55.989 56.100 0.000 0.000 1.163 42 R CB 0.317 30.620 30.300 0.005 0.000 1.100 42 R HN 0.484 nan 8.270 nan 0.000 0.547 43 N N -0.491 118.205 118.700 -0.007 0.000 2.514 43 N HA 0.076 4.816 4.740 0.000 0.000 0.299 43 N C 0.030 175.534 175.510 -0.010 0.000 1.292 43 N CA -0.762 52.281 53.050 -0.012 0.000 0.963 43 N CB 0.593 39.071 38.487 -0.014 0.000 1.124 43 N HN 0.424 nan 8.380 nan 0.000 0.580 44 N N 0.475 119.168 118.700 -0.012 0.000 2.494 44 N HA -0.048 4.692 4.740 0.000 0.000 0.182 44 N C -0.291 175.216 175.510 -0.006 0.000 1.076 44 N CA 0.574 53.618 53.050 -0.010 0.000 0.908 44 N CB -0.298 38.182 38.487 -0.012 0.000 0.967 44 N HN 0.490 nan 8.380 nan 0.000 0.449 45 N N -0.115 118.582 118.700 -0.006 0.000 2.204 45 N HA 0.148 4.888 4.740 0.000 0.000 0.219 45 N C 1.046 176.556 175.510 0.000 0.000 1.151 45 N CA 0.439 53.487 53.050 -0.003 0.000 0.867 45 N CB 1.071 39.557 38.487 -0.003 0.000 1.043 45 N HN 0.200 nan 8.380 nan 0.000 0.516 46 G N 1.571 110.371 108.800 0.001 0.000 2.205 46 G HA2 -0.304 3.656 3.960 0.000 0.000 0.261 46 G HA3 -0.304 3.656 3.960 0.000 0.000 0.261 46 G C 0.068 174.971 174.900 0.006 0.000 0.980 46 G CA -0.206 44.897 45.100 0.004 0.000 0.632 46 G HN 0.266 nan 8.290 nan 0.000 0.533 47 R N 0.685 121.187 120.500 0.004 0.000 2.351 47 R HA 0.287 4.627 4.340 0.000 0.000 0.318 47 R C 1.007 177.311 176.300 0.007 0.000 1.055 47 R CA -0.382 55.722 56.100 0.008 0.000 0.968 47 R CB 0.075 30.380 30.300 0.007 0.000 0.974 47 R HN 0.451 nan 8.270 nan 0.000 0.439 48 I N 3.290 123.868 120.570 0.012 0.000 2.752 48 I HA -0.164 4.006 4.170 0.000 0.000 0.286 48 I C 1.364 177.485 176.117 0.007 0.000 1.180 48 I CA 0.638 61.944 61.300 0.009 0.000 1.404 48 I CB 0.348 38.356 38.000 0.013 0.000 1.389 48 I HN 0.570 nan 8.210 nan 0.000 0.549 49 T N 3.405 117.954 114.554 -0.010 0.000 2.837 49 T HA -0.014 4.336 4.350 0.000 0.000 0.248 49 T C 0.812 175.491 174.700 -0.036 0.000 1.033 49 T CA 0.740 62.825 62.100 -0.026 0.000 1.150 49 T CB 0.124 68.968 68.868 -0.040 0.000 0.865 49 T HN 0.548 nan 8.240 nan 0.000 0.425 50 T N 3.500 118.028 114.554 -0.043 0.000 2.756 50 T HA 0.444 4.794 4.350 0.000 0.000 0.290 50 T C 0.292 174.932 174.700 -0.100 0.000 0.985 50 T CA -0.572 61.488 62.100 -0.066 0.000 0.955 50 T CB 1.171 70.007 68.868 -0.052 0.000 0.930 50 T HN 0.187 nan 8.240 nan 0.000 0.451 51 R N 1.449 121.832 120.500 -0.194 0.000 3.213 51 R HA 0.103 4.443 4.340 0.000 0.000 0.284 51 R C -0.038 176.056 176.300 -0.344 0.000 1.096 51 R CA -0.367 55.529 56.100 -0.339 0.000 1.168 51 R CB -0.277 29.632 30.300 -0.652 0.000 1.133 51 R HN 0.824 nan 8.270 nan 0.000 0.540 52 H N -0.859 118.237 119.070 0.043 0.000 2.281 52 H HA -0.156 4.400 4.556 0.000 0.000 0.297 52 H C -0.633 174.716 175.328 0.034 0.000 0.833 52 H CA 0.477 56.545 56.048 0.034 0.000 0.978 52 H CB -1.240 28.541 29.762 0.032 0.000 1.566 52 H HN 0.457 nan 8.280 nan 0.000 0.293 53 I N 1.296 121.931 120.570 0.110 0.000 2.772 53 I HA 0.490 4.660 4.170 0.000 0.000 0.280 53 I C -0.144 176.011 176.117 0.064 0.000 1.623 53 I CA 0.722 62.069 61.300 0.077 0.000 1.119 53 I CB 0.914 38.944 38.000 0.049 0.000 1.545 53 I HN 0.870 nan 8.210 nan 0.000 0.419 54 G N 3.676 112.518 108.800 0.069 0.000 2.343 54 G HA2 0.580 4.540 3.960 0.000 0.000 0.289 54 G HA3 0.580 4.540 3.960 0.000 0.000 0.289 54 G C 0.172 175.117 174.900 0.076 0.000 1.295 54 G CA 0.086 45.225 45.100 0.065 0.000 0.869 54 G HN 1.823 nan 8.290 nan 0.000 0.522 55 G N -0.598 108.245 108.800 0.073 0.000 2.622 55 G HA2 0.400 4.360 3.960 0.000 0.000 0.307 55 G HA3 0.400 4.360 3.960 0.000 0.000 0.307 55 G C 1.916 176.883 174.900 0.111 0.000 1.226 55 G CA 2.142 47.293 45.100 0.085 0.000 0.997 55 G HN 3.131 nan 8.290 nan 0.000 0.551 56 G N -1.305 107.581 108.800 0.144 0.000 2.697 56 G HA2 0.133 4.093 3.960 0.000 0.000 0.240 56 G HA3 0.133 4.093 3.960 0.000 0.000 0.240 56 G C 0.148 175.161 174.900 0.190 0.000 1.346 56 G CA 1.164 46.380 45.100 0.193 0.000 0.887 56 G HN 2.019 nan 8.290 nan 0.000 0.569 57 H N 0.116 119.252 119.070 0.111 0.000 2.748 57 H HA 0.521 5.077 4.556 0.000 0.000 0.288 57 H C 1.708 177.072 175.328 0.060 0.000 1.539 57 H CA 0.181 56.269 56.048 0.066 0.000 1.577 57 H CB 1.176 30.962 29.762 0.039 0.000 1.721 57 H HN 0.481 nan 8.280 nan 0.000 0.869 58 K N 0.109 120.765 120.400 0.427 0.000 2.001 58 K HA -0.055 4.265 4.320 0.000 0.000 0.208 58 K C -0.362 176.274 176.600 0.059 0.000 1.048 58 K CA 1.183 57.559 56.287 0.149 0.000 0.932 58 K CB -0.225 32.309 32.500 0.056 0.000 0.715 58 K HN 0.653 nan 8.250 nan 0.000 0.437 59 Q N -0.974 118.811 119.800 -0.024 0.000 2.588 59 Q HA -0.182 4.158 4.340 0.000 0.000 0.234 59 Q C -1.529 174.494 176.000 0.038 0.000 1.382 59 Q CA 0.408 56.220 55.803 0.014 0.000 0.700 59 Q CB -1.041 27.738 28.738 0.069 0.000 0.808 59 Q HN 0.445 nan 8.270 nan 0.000 0.310 60 A N 3.910 126.745 122.820 0.025 0.000 2.318 60 A HA 0.583 4.903 4.320 0.000 0.000 0.324 60 A C -1.128 176.506 177.584 0.083 0.000 1.170 60 A CA -0.473 51.600 52.037 0.060 0.000 0.810 60 A CB 0.705 19.726 19.000 0.036 0.000 1.198 60 A HN 0.546 nan 8.150 nan 0.000 0.484 61 Y N 2.304 122.610 120.300 0.009 0.000 2.411 61 Y HA 0.350 4.900 4.550 0.000 0.000 0.333 61 Y C 1.060 176.970 175.900 0.018 0.000 1.186 61 Y CA 0.469 58.575 58.100 0.010 0.000 1.381 61 Y CB 0.600 39.074 38.460 0.023 0.000 1.273 61 Y HN 0.895 nan 8.280 nan 0.000 0.546 62 R N 2.489 122.654 120.500 -0.559 0.000 0.931 62 R HA 0.306 4.646 4.340 0.000 0.000 0.071 62 R C 0.229 176.475 176.300 -0.090 0.000 0.967 62 R CA 0.493 56.419 56.100 -0.292 0.000 2.105 62 R CB -0.200 29.797 30.300 -0.505 0.000 0.777 62 R HN 0.737 nan 8.270 nan 0.000 0.745 63 I N -2.391 118.140 120.570 -0.065 0.000 4.886 63 I HA 0.060 4.230 4.170 0.000 0.000 0.312 63 I C 0.914 177.059 176.117 0.048 0.000 1.161 63 I CA 0.608 62.011 61.300 0.173 0.000 1.393 63 I CB -0.297 37.857 38.000 0.257 0.000 1.647 63 I HN 0.241 nan 8.210 nan 0.000 0.496 64 V N 1.440 121.313 119.914 -0.068 0.000 0.673 64 V HA -0.399 3.721 4.120 0.000 0.000 0.092 64 V C 0.450 176.374 176.094 -0.284 0.000 1.045 64 V CA 2.253 64.358 62.300 -0.325 0.000 3.154 64 V CB -1.536 29.792 31.823 -0.825 0.000 0.336 64 V HN 0.826 nan 8.190 nan 0.000 0.309 65 D N -0.895 119.259 120.400 -0.408 0.000 3.579 65 D HA -0.093 4.547 4.640 0.000 0.000 0.236 65 D C -0.409 175.765 176.300 -0.210 0.000 1.020 65 D CA 0.888 54.797 54.000 -0.152 0.000 1.030 65 D CB -1.663 39.128 40.800 -0.016 0.000 0.902 65 D HN 0.610 nan 8.370 nan 0.000 0.409 66 F N 1.246 121.222 119.950 0.044 0.000 2.811 66 F HA 0.235 4.762 4.527 0.000 0.000 0.301 66 F C 2.328 178.137 175.800 0.015 0.000 1.151 66 F CA -0.207 57.801 58.000 0.013 0.000 1.412 66 F CB -0.040 38.956 39.000 -0.007 0.000 1.113 66 F HN 0.139 nan 8.300 nan 0.000 0.579 67 K N 0.457 120.965 120.400 0.180 0.000 2.005 67 K HA 0.041 4.361 4.320 0.000 0.000 0.206 67 K C 0.667 177.318 176.600 0.086 0.000 1.044 67 K CA 0.540 56.898 56.287 0.118 0.000 0.942 67 K CB -0.149 32.408 32.500 0.095 0.000 0.727 67 K HN -0.005 nan 8.250 nan 0.000 0.439 68 R N 1.482 122.029 120.500 0.078 0.000 3.184 68 R HA -0.114 4.226 4.340 0.000 0.000 0.257 68 R C 0.125 176.460 176.300 0.059 0.000 0.999 68 R CA 0.169 56.318 56.100 0.082 0.000 0.670 68 R CB -2.285 28.067 30.300 0.086 0.000 1.197 68 R HN 0.377 nan 8.270 nan 0.000 0.419 69 N N 1.306 120.023 118.700 0.029 0.000 2.171 69 N HA -0.030 4.710 4.740 0.000 0.000 0.209 69 N C 0.399 175.875 175.510 -0.057 0.000 1.036 69 N CA 0.018 53.063 53.050 -0.007 0.000 1.042 69 N CB -0.169 38.306 38.487 -0.019 0.000 1.280 69 N HN 0.196 nan 8.380 nan 0.000 0.548 70 K N 1.840 122.152 120.400 -0.145 0.000 4.298 70 K HA -0.188 4.132 4.320 0.000 0.000 0.272 70 K C -1.359 175.113 176.600 -0.213 0.000 0.757 70 K CA 0.380 56.480 56.287 -0.312 0.000 0.665 70 K CB -1.060 30.982 32.500 -0.763 0.000 1.918 70 K HN 0.268 nan 8.250 nan 0.000 0.412 71 D N -0.003 120.334 120.400 -0.105 0.000 2.329 71 D HA 0.425 5.065 4.640 0.000 0.000 0.246 71 D C 1.573 177.850 176.300 -0.037 0.000 1.111 71 D CA 0.953 54.928 54.000 -0.042 0.000 0.941 71 D CB 0.730 41.518 40.800 -0.020 0.000 1.169 71 D HN 0.399 nan 8.370 nan 0.000 0.441 72 G N 0.773 109.572 108.800 -0.001 0.000 2.562 72 G HA2 -0.286 3.674 3.960 0.000 0.000 0.241 72 G HA3 -0.286 3.674 3.960 0.000 0.000 0.241 72 G C 0.378 175.289 174.900 0.020 0.000 1.120 72 G CA 0.284 45.388 45.100 0.007 0.000 0.673 72 G HN 0.482 nan 8.290 nan 0.000 0.519 73 I N 4.141 124.711 120.570 0.001 0.000 2.436 73 I HA 0.282 4.452 4.170 0.000 0.000 0.289 73 I C -1.213 175.021 176.117 0.195 0.000 1.083 73 I CA -2.618 58.706 61.300 0.040 0.000 1.372 73 I CB 0.032 37.994 38.000 -0.063 0.000 1.408 73 I HN 0.127 nan 8.210 nan 0.000 0.516 74 P HA 0.557 nan 4.420 nan 0.000 0.289 74 P C -0.888 176.504 177.300 0.154 0.000 1.299 74 P CA -0.367 62.827 63.100 0.155 0.000 0.766 74 P CB 1.802 33.541 31.700 0.065 0.000 1.226 75 A N -0.977 121.825 122.820 -0.030 0.000 2.597 75 A HA 0.541 4.861 4.320 0.000 0.000 0.292 75 A C -1.122 176.362 177.584 -0.167 0.000 1.057 75 A CA -0.541 51.385 52.037 -0.185 0.000 0.674 75 A CB 1.024 19.651 19.000 -0.622 0.000 1.278 75 A HN 0.337 nan 8.150 nan 0.000 0.416 76 V N 0.292 120.110 119.914 -0.161 0.000 2.409 76 V HA 0.674 4.794 4.120 0.000 0.000 0.291 76 V C 0.487 176.493 176.094 -0.147 0.000 1.020 76 V CA -0.458 61.766 62.300 -0.126 0.000 0.848 76 V CB 0.799 32.569 31.823 -0.089 0.000 0.990 76 V HN 1.758 nan 8.190 nan 0.000 0.430 77 V N 1.898 121.736 119.914 -0.126 0.000 2.620 77 V HA 0.031 4.151 4.120 0.000 0.000 0.250 77 V C 1.443 177.469 176.094 -0.113 0.000 0.990 77 V CA 0.490 62.719 62.300 -0.118 0.000 1.196 77 V CB -1.543 30.234 31.823 -0.077 0.000 1.075 77 V HN 1.011 nan 8.190 nan 0.000 0.473 78 E N 3.979 124.089 120.200 -0.150 0.000 2.048 78 E HA -0.195 4.155 4.350 0.000 0.000 0.202 78 E C 1.209 177.737 176.600 -0.120 0.000 1.021 78 E CA 2.510 58.820 56.400 -0.150 0.000 0.825 78 E CB 0.176 29.747 29.700 -0.215 0.000 0.756 78 E HN 1.010 nan 8.360 nan 0.000 0.454 79 R N -1.338 119.094 120.500 -0.113 0.000 2.929 79 R HA 0.601 4.941 4.340 0.000 0.000 0.259 79 R C -1.148 175.139 176.300 -0.021 0.000 1.141 79 R CA -0.773 55.282 56.100 -0.075 0.000 0.991 79 R CB 0.841 31.058 30.300 -0.138 0.000 1.287 79 R HN -0.066 nan 8.270 nan 0.000 0.450 80 L N 0.883 122.119 121.223 0.022 0.000 2.404 80 L HA 0.503 4.843 4.340 0.000 0.000 0.272 80 L C -0.787 176.146 176.870 0.106 0.000 0.980 80 L CA -0.540 54.332 54.840 0.053 0.000 0.836 80 L CB 2.170 44.256 42.059 0.045 0.000 1.238 80 L HN 0.692 nan 8.230 nan 0.000 0.408 81 E N 1.421 121.681 120.200 0.101 0.000 2.249 81 E HA 0.306 4.656 4.350 0.000 0.000 0.263 81 E C -1.670 174.982 176.600 0.087 0.000 0.950 81 E CA -0.821 55.658 56.400 0.132 0.000 0.827 81 E CB 2.904 32.682 29.700 0.130 0.000 1.220 81 E HN 0.366 nan 8.360 nan 0.000 0.411 82 Y N 1.564 121.855 120.300 -0.014 0.000 2.320 82 Y HA 0.211 4.761 4.550 0.000 0.000 0.334 82 Y C -0.795 175.049 175.900 -0.094 0.000 1.055 82 Y CA -0.349 57.726 58.100 -0.043 0.000 1.143 82 Y CB 1.020 39.467 38.460 -0.022 0.000 1.193 82 Y HN 0.315 nan 8.280 nan 0.000 0.477 83 D N 7.438 127.446 120.400 -0.653 0.000 2.502 83 D HA 0.303 4.943 4.640 0.000 0.000 0.249 83 D C -2.375 173.543 176.300 -0.637 0.000 1.092 83 D CA -2.191 51.494 54.000 -0.525 0.000 0.839 83 D CB 2.744 43.294 40.800 -0.416 0.000 1.264 83 D HN 0.366 nan 8.370 nan 0.000 0.511 84 P HA 0.044 nan 4.420 nan 0.000 0.219 84 P C 0.604 177.836 177.300 -0.114 0.000 1.154 84 P CA 0.687 63.687 63.100 -0.166 0.000 0.826 84 P CB 0.450 32.153 31.700 0.005 0.000 0.795 85 N N -0.317 118.311 118.700 -0.119 0.000 2.223 85 N HA -0.119 4.621 4.740 0.000 0.000 0.185 85 N C 0.957 176.440 175.510 -0.045 0.000 1.016 85 N CA 0.853 53.880 53.050 -0.038 0.000 0.863 85 N CB -0.330 38.125 38.487 -0.054 0.000 0.983 85 N HN 0.270 nan 8.380 nan 0.000 0.429 86 R N -0.730 119.694 120.500 -0.127 0.000 2.912 86 R HA 0.484 4.824 4.340 0.000 0.000 0.262 86 R C 0.512 176.698 176.300 -0.190 0.000 1.057 86 R CA -0.408 55.626 56.100 -0.110 0.000 0.981 86 R CB 1.000 31.255 30.300 -0.074 0.000 1.201 86 R HN 0.013 nan 8.270 nan 0.000 0.484 87 S N 0.483 116.065 115.700 -0.197 0.000 2.388 87 S HA 0.060 4.530 4.470 0.000 0.000 0.223 87 S C 1.361 175.773 174.600 -0.313 0.000 1.034 87 S CA 0.258 58.244 58.200 -0.357 0.000 0.963 87 S CB -0.370 62.574 63.200 -0.428 0.000 0.827 87 S HN 0.801 nan 8.310 nan 0.000 0.481 88 A N 1.996 124.706 122.820 -0.183 0.000 2.377 88 A HA 0.273 4.593 4.320 0.000 0.000 0.274 88 A C 0.233 177.730 177.584 -0.144 0.000 1.178 88 A CA 0.025 51.996 52.037 -0.111 0.000 0.836 88 A CB -0.416 18.564 19.000 -0.034 0.000 1.111 88 A HN 0.665 nan 8.150 nan 0.000 0.517 89 N N -0.091 118.555 118.700 -0.089 0.000 2.626 89 N HA 0.284 5.024 4.740 0.000 0.000 0.242 89 N C -0.556 174.898 175.510 -0.094 0.000 1.005 89 N CA -0.659 52.332 53.050 -0.098 0.000 0.905 89 N CB 0.456 38.926 38.487 -0.028 0.000 1.128 89 N HN 0.532 nan 8.380 nan 0.000 0.512 90 I N 2.275 122.741 120.570 -0.175 0.000 3.141 90 I HA -0.052 4.118 4.170 0.000 0.000 0.295 90 I C 0.436 176.499 176.117 -0.089 0.000 1.252 90 I CA 0.808 61.982 61.300 -0.210 0.000 1.406 90 I CB 0.324 38.040 38.000 -0.473 0.000 1.333 90 I HN 0.519 nan 8.210 nan 0.000 0.594 91 A N 6.582 129.408 122.820 0.010 0.000 2.488 91 A HA 0.543 4.863 4.320 0.000 0.000 0.298 91 A C -0.739 176.968 177.584 0.205 0.000 1.044 91 A CA -0.581 51.511 52.037 0.092 0.000 0.693 91 A CB 1.214 20.229 19.000 0.025 0.000 1.272 91 A HN 0.532 nan 8.150 nan 0.000 0.402 92 L N 1.986 123.288 121.223 0.132 0.000 2.475 92 L HA 0.593 4.933 4.340 0.000 0.000 0.212 92 L C 1.172 177.939 176.870 -0.171 0.000 1.204 92 L CA 1.358 56.136 54.840 -0.105 0.000 0.843 92 L CB 1.318 43.237 42.059 -0.235 0.000 1.360 92 L HN 1.086 nan 8.230 nan 0.000 0.527 93 V N -0.434 119.305 119.914 -0.291 0.000 3.887 93 V HA 0.245 4.365 4.120 0.000 0.000 0.171 93 V C -0.636 175.240 176.094 -0.363 0.000 1.450 93 V CA 0.339 62.447 62.300 -0.319 0.000 1.106 93 V CB -0.054 31.535 31.823 -0.391 0.000 1.124 93 V HN 0.906 nan 8.190 nan 0.000 0.576 94 L N 1.499 122.495 121.223 -0.378 0.000 3.010 94 L HA -0.180 4.160 4.340 0.000 0.000 0.571 94 L C -1.108 175.612 176.870 -0.248 0.000 1.001 94 L CA 0.809 55.485 54.840 -0.273 0.000 1.301 94 L CB -1.027 40.890 42.059 -0.237 0.000 1.494 94 L HN 0.477 nan 8.230 nan 0.000 0.722 95 Y N 4.928 125.176 120.300 -0.086 0.000 2.281 95 Y HA 0.297 4.847 4.550 0.000 0.000 0.337 95 Y C 1.652 177.522 175.900 -0.050 0.000 1.304 95 Y CA -0.272 57.794 58.100 -0.057 0.000 1.465 95 Y CB 0.433 38.867 38.460 -0.043 0.000 1.350 95 Y HN 0.475 nan 8.280 nan 0.000 0.575 96 K N 0.344 120.831 120.400 0.146 0.000 2.362 96 K HA -0.151 4.168 4.320 0.000 0.000 0.200 96 K C 1.058 177.694 176.600 0.059 0.000 1.046 96 K CA 1.037 57.364 56.287 0.066 0.000 0.952 96 K CB -0.202 32.329 32.500 0.052 0.000 0.753 96 K HN 0.692 nan 8.250 nan 0.000 0.466 97 D N 0.087 120.538 120.400 0.085 0.000 2.310 97 D HA -0.091 4.550 4.640 0.000 0.000 0.212 97 D C 1.070 177.393 176.300 0.038 0.000 0.965 97 D CA 1.241 55.265 54.000 0.040 0.000 0.879 97 D CB 0.182 40.986 40.800 0.007 0.000 0.921 97 D HN 0.382 nan 8.370 nan 0.000 0.510 98 G N 0.418 109.250 108.800 0.053 0.000 2.179 98 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 98 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 98 G C 0.174 175.097 174.900 0.038 0.000 0.990 98 G CA 0.179 45.297 45.100 0.030 0.000 0.646 98 G HN 0.463 nan 8.290 nan 0.000 0.517 99 E N 0.789 121.035 120.200 0.076 0.000 2.216 99 E HA 0.553 4.903 4.350 0.000 0.000 0.279 99 E C 0.188 176.832 176.600 0.073 0.000 0.997 99 E CA -0.902 55.550 56.400 0.087 0.000 0.817 99 E CB 0.561 30.319 29.700 0.096 0.000 1.096 99 E HN 0.204 nan 8.360 nan 0.000 0.393 100 R N 3.548 124.038 120.500 -0.017 0.000 2.474 100 R HA 0.534 4.874 4.340 0.000 0.000 0.295 100 R C 0.027 176.247 176.300 -0.132 0.000 0.980 100 R CA -0.506 55.463 56.100 -0.220 0.000 0.934 100 R CB 1.609 31.517 30.300 -0.653 0.000 1.101 100 R HN 0.593 nan 8.270 nan 0.000 0.469 101 R N 0.802 121.171 120.500 -0.218 0.000 2.795 101 R HA 0.431 4.771 4.340 0.000 0.000 0.268 101 R C -1.208 174.941 176.300 -0.250 0.000 1.041 101 R CA -0.847 55.172 56.100 -0.135 0.000 0.927 101 R CB 1.612 31.953 30.300 0.068 0.000 1.235 101 R HN 0.355 nan 8.270 nan 0.000 0.463 102 Y N 0.303 120.564 120.300 -0.065 0.000 2.528 102 Y HA 0.646 5.196 4.550 0.000 0.000 0.335 102 Y C -0.079 175.734 175.900 -0.146 0.000 1.093 102 Y CA -0.735 57.297 58.100 -0.113 0.000 1.134 102 Y CB 1.536 39.925 38.460 -0.118 0.000 1.253 102 Y HN 0.290 nan 8.280 nan 0.000 0.478 103 I N 2.032 122.648 120.570 0.078 0.000 2.722 103 I HA 0.069 4.239 4.170 0.000 0.000 0.292 103 I C -0.092 176.000 176.117 -0.043 0.000 1.267 103 I CA -0.745 60.537 61.300 -0.031 0.000 1.036 103 I CB 2.244 40.239 38.000 -0.007 0.000 1.281 103 I HN 0.403 nan 8.210 nan 0.000 0.423 104 L N 4.906 126.089 121.223 -0.066 0.000 2.211 104 L HA -0.134 4.206 4.340 0.000 0.000 0.216 104 L C 1.135 178.029 176.870 0.039 0.000 1.092 104 L CA 1.951 56.780 54.840 -0.019 0.000 0.767 104 L CB -0.809 41.271 42.059 0.035 0.000 0.894 104 L HN 0.912 nan 8.230 nan 0.000 0.437 105 A N -1.721 121.143 122.820 0.074 0.000 1.614 105 A HA -0.092 4.228 4.320 0.000 0.000 0.247 105 A C -2.033 175.584 177.584 0.056 0.000 1.191 105 A CA 0.047 52.115 52.037 0.051 0.000 0.602 105 A CB -1.712 17.297 19.000 0.016 0.000 1.425 105 A HN 0.238 nan 8.150 nan 0.000 0.217 106 P HA 0.273 nan 4.420 nan 0.000 0.307 106 P C 1.121 178.371 177.300 -0.084 0.000 1.306 106 P CA -0.259 62.756 63.100 -0.141 0.000 0.742 106 P CB 0.646 32.121 31.700 -0.375 0.000 1.349 107 K N 0.281 120.617 120.400 -0.106 0.000 1.975 107 K HA -0.126 4.194 4.320 0.000 0.000 0.230 107 K C 1.352 177.927 176.600 -0.041 0.000 1.044 107 K CA 2.231 58.483 56.287 -0.057 0.000 1.022 107 K CB -1.577 30.884 32.500 -0.065 0.000 0.739 107 K HN 0.656 nan 8.250 nan 0.000 0.446 108 G N 1.023 109.794 108.800 -0.048 0.000 2.716 108 G HA2 0.309 4.269 3.960 0.000 0.000 0.296 108 G HA3 0.309 4.269 3.960 0.000 0.000 0.296 108 G C 0.275 175.155 174.900 -0.033 0.000 0.811 108 G CA -0.128 44.952 45.100 -0.034 0.000 1.758 108 G HN 0.478 nan 8.290 nan 0.000 0.512 109 L N 0.458 121.667 121.223 -0.024 0.000 3.066 109 L HA 0.521 4.861 4.340 0.000 0.000 0.265 109 L C 0.749 177.608 176.870 -0.018 0.000 1.232 109 L CA -0.801 54.027 54.840 -0.021 0.000 1.031 109 L CB 0.037 42.088 42.059 -0.013 0.000 1.379 109 L HN 0.207 nan 8.230 nan 0.000 0.563 110 K N 2.635 123.025 120.400 -0.017 0.000 2.513 110 K HA 0.057 4.377 4.320 0.000 0.000 0.275 110 K C 0.537 177.125 176.600 -0.020 0.000 1.025 110 K CA 0.581 56.859 56.287 -0.014 0.000 1.125 110 K CB 0.544 33.036 32.500 -0.015 0.000 0.843 110 K HN 0.505 nan 8.250 nan 0.000 0.486 111 A N 3.777 126.587 122.820 -0.017 0.000 2.545 111 A HA 0.332 4.652 4.320 0.000 0.000 0.253 111 A C 1.208 178.773 177.584 -0.032 0.000 1.074 111 A CA 0.749 52.771 52.037 -0.026 0.000 0.760 111 A CB -0.367 18.621 19.000 -0.019 0.000 1.005 111 A HN 1.113 nan 8.150 nan 0.000 0.506 112 G N 2.442 111.215 108.800 -0.045 0.000 2.231 112 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 112 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 112 G C -0.032 174.841 174.900 -0.045 0.000 0.996 112 G CA 0.148 45.221 45.100 -0.045 0.000 0.645 112 G HN 0.752 nan 8.290 nan 0.000 0.498 113 D N 1.006 121.380 120.400 -0.043 0.000 2.363 113 D HA 0.482 5.122 4.640 0.000 0.000 0.240 113 D C 0.800 177.070 176.300 -0.051 0.000 1.236 113 D CA 0.471 54.447 54.000 -0.040 0.000 0.927 113 D CB 0.420 41.198 40.800 -0.036 0.000 1.150 113 D HN 0.365 nan 8.370 nan 0.000 0.458 114 Q N -0.177 119.598 119.800 -0.041 0.000 2.348 114 Q HA 0.722 5.062 4.340 0.000 0.000 0.271 114 Q C -0.543 175.435 176.000 -0.036 0.000 1.067 114 Q CA -0.821 54.956 55.803 -0.044 0.000 0.839 114 Q CB 2.429 31.150 28.738 -0.028 0.000 1.354 114 Q HN 0.464 nan 8.270 nan 0.000 0.447 115 I N -2.206 118.341 120.570 -0.039 0.000 2.841 115 I HA 0.504 4.674 4.170 0.000 0.000 0.298 115 I C -1.127 175.005 176.117 0.025 0.000 1.304 115 I CA -0.851 60.441 61.300 -0.014 0.000 1.019 115 I CB 2.307 40.289 38.000 -0.031 0.000 1.282 115 I HN 0.520 nan 8.210 nan 0.000 0.432 116 Q N 2.234 122.067 119.800 0.055 0.000 3.022 116 Q HA 0.845 5.185 4.340 0.000 0.000 0.313 116 Q C -1.431 174.628 176.000 0.098 0.000 1.018 116 Q CA -0.797 55.063 55.803 0.096 0.000 0.799 116 Q CB 2.472 31.250 28.738 0.067 0.000 1.498 116 Q HN 0.957 nan 8.270 nan 0.000 0.494 117 S N -0.893 114.861 115.700 0.090 0.000 2.584 117 S HA 0.738 5.208 4.470 0.000 0.000 0.282 117 S C -0.770 173.857 174.600 0.046 0.000 1.138 117 S CA -0.113 58.130 58.200 0.072 0.000 0.987 117 S CB 1.026 64.281 63.200 0.092 0.000 1.137 117 S HN 1.029 nan 8.310 nan 0.000 0.457 118 G N 1.070 109.892 108.800 0.038 0.000 2.340 118 G HA2 0.425 4.385 3.960 0.000 0.000 0.298 118 G HA3 0.425 4.385 3.960 0.000 0.000 0.298 118 G C 0.141 175.056 174.900 0.025 0.000 1.498 118 G CA -0.079 45.036 45.100 0.026 0.000 0.847 118 G HN 1.285 nan 8.290 nan 0.000 0.594 119 V N 0.500 120.426 119.914 0.020 0.000 2.357 119 V HA -0.245 3.875 4.120 0.000 0.000 0.257 119 V C 2.588 178.694 176.094 0.019 0.000 1.082 119 V CA 3.102 65.414 62.300 0.019 0.000 1.078 119 V CB -0.711 31.121 31.823 0.015 0.000 0.663 119 V HN 0.908 nan 8.190 nan 0.000 0.455 120 D N 0.200 120.611 120.400 0.018 0.000 2.320 120 D HA 0.177 4.817 4.640 0.000 0.000 0.228 120 D C 1.529 177.841 176.300 0.020 0.000 0.978 120 D CA 0.981 54.992 54.000 0.017 0.000 0.905 120 D CB -0.726 40.083 40.800 0.014 0.000 1.051 120 D HN 0.549 nan 8.370 nan 0.000 0.471 121 A N 1.238 124.072 122.820 0.024 0.000 5.538 121 A HA 0.140 4.460 4.320 0.000 0.000 0.361 121 A C 0.690 178.288 177.584 0.024 0.000 1.691 121 A CA 2.458 54.512 52.037 0.029 0.000 0.855 121 A CB -1.530 17.492 19.000 0.035 0.000 1.439 121 A HN 1.625 nan 8.150 nan 0.000 0.438 122 A N -2.645 120.190 122.820 0.025 0.000 2.518 122 A HA 0.566 4.886 4.320 0.000 0.000 0.295 122 A C -0.413 177.182 177.584 0.019 0.000 1.052 122 A CA 0.244 52.293 52.037 0.019 0.000 0.824 122 A CB 0.371 19.381 19.000 0.015 0.000 1.325 122 A HN 2.371 nan 8.150 nan 0.000 0.394 123 I N 2.242 122.822 120.570 0.017 0.000 2.849 123 I HA 0.332 4.502 4.170 0.000 0.000 0.288 123 I C 0.142 176.265 176.117 0.009 0.000 1.156 123 I CA 1.453 62.762 61.300 0.015 0.000 1.394 123 I CB -0.619 37.389 38.000 0.013 0.000 1.462 123 I HN 0.569 nan 8.210 nan 0.000 0.587 124 K N 8.306 128.712 120.400 0.010 0.000 2.578 124 K HA 0.479 4.799 4.320 0.000 0.000 0.269 124 K C -3.026 173.573 176.600 -0.000 0.000 0.941 124 K CA -1.511 54.776 56.287 0.001 0.000 0.847 124 K CB 2.140 34.640 32.500 0.000 0.000 1.397 124 K HN 0.160 nan 8.250 nan 0.000 0.422 125 P HA 0.037 nan 4.420 nan 0.000 0.262 125 P C 0.426 177.715 177.300 -0.018 0.000 1.199 125 P CA 1.397 64.476 63.100 -0.035 0.000 0.763 125 P CB 0.849 32.511 31.700 -0.063 0.000 0.790 126 G N 3.847 112.652 108.800 0.009 0.000 2.561 126 G HA2 -0.196 3.764 3.960 0.000 0.000 0.203 126 G HA3 -0.196 3.764 3.960 0.000 0.000 0.203 126 G C 0.062 174.992 174.900 0.050 0.000 1.101 126 G CA -0.522 44.595 45.100 0.028 0.000 0.711 126 G HN 0.526 nan 8.290 nan 0.000 0.511 127 N N 2.688 121.413 118.700 0.041 0.000 2.438 127 N HA 0.457 5.197 4.740 0.000 0.000 0.267 127 N C 0.167 175.719 175.510 0.069 0.000 1.222 127 N CA 0.678 53.759 53.050 0.052 0.000 0.930 127 N CB 0.992 39.502 38.487 0.039 0.000 1.083 127 N HN 0.376 nan 8.380 nan 0.000 0.476 128 T N 2.657 117.259 114.554 0.080 0.000 2.919 128 T HA 0.435 4.785 4.350 0.000 0.000 0.302 128 T C 0.291 175.030 174.700 0.066 0.000 1.031 128 T CA -0.049 62.100 62.100 0.082 0.000 1.127 128 T CB 0.362 69.281 68.868 0.084 0.000 0.952 128 T HN 0.250 nan 8.240 nan 0.000 0.540 129 L N 3.967 125.228 121.223 0.063 0.000 2.545 129 L HA 0.386 4.726 4.340 0.000 0.000 0.258 129 L C -2.459 174.442 176.870 0.051 0.000 0.942 129 L CA -2.213 52.658 54.840 0.052 0.000 0.855 129 L CB 3.098 45.185 42.059 0.047 0.000 1.374 129 L HN 0.407 nan 8.230 nan 0.000 0.411 130 P HA 0.150 nan 4.420 nan 0.000 0.276 130 P C 0.613 177.941 177.300 0.046 0.000 1.253 130 P CA -0.300 62.827 63.100 0.045 0.000 0.766 130 P CB 1.146 32.870 31.700 0.039 0.000 0.845 131 M N 2.654 122.284 119.600 0.051 0.000 2.195 131 M HA -0.276 4.204 4.480 0.000 0.000 0.254 131 M C 2.131 178.460 176.300 0.049 0.000 1.083 131 M CA 2.089 57.420 55.300 0.053 0.000 1.069 131 M CB -0.560 32.076 32.600 0.059 0.000 1.364 131 M HN 0.286 nan 8.290 nan 0.000 0.403 132 R N 0.599 121.128 120.500 0.049 0.000 2.261 132 R HA -0.148 4.192 4.340 0.000 0.000 0.236 132 R C 1.301 177.621 176.300 0.034 0.000 1.141 132 R CA 1.589 57.715 56.100 0.042 0.000 1.001 132 R CB -0.276 30.047 30.300 0.038 0.000 0.866 132 R HN 0.484 nan 8.270 nan 0.000 0.468 133 N N -0.222 118.498 118.700 0.034 0.000 2.646 133 N HA 0.061 4.801 4.740 0.000 0.000 0.214 133 N C 0.506 176.034 175.510 0.029 0.000 1.042 133 N CA 0.537 53.604 53.050 0.029 0.000 0.925 133 N CB -0.168 38.336 38.487 0.028 0.000 1.383 133 N HN 0.253 nan 8.380 nan 0.000 0.439 134 I N 2.097 122.687 120.570 0.034 0.000 2.932 134 I HA 0.088 4.258 4.170 0.000 0.000 0.295 134 I C -2.190 173.945 176.117 0.031 0.000 1.227 134 I CA -0.887 60.433 61.300 0.033 0.000 1.429 134 I CB -0.012 38.012 38.000 0.040 0.000 1.339 134 I HN -0.026 nan 8.210 nan 0.000 0.589 135 P HA 0.089 nan 4.420 nan 0.000 0.278 135 P C -1.024 176.292 177.300 0.026 0.000 1.270 135 P CA -0.303 62.810 63.100 0.022 0.000 0.800 135 P CB 0.283 31.993 31.700 0.017 0.000 1.142 136 V N -0.450 119.478 119.914 0.023 0.000 2.435 136 V HA 0.565 4.685 4.120 0.000 0.000 0.290 136 V C 1.029 177.136 176.094 0.022 0.000 1.030 136 V CA 0.578 62.894 62.300 0.027 0.000 0.881 136 V CB 0.304 32.143 31.823 0.026 0.000 0.983 136 V HN 0.944 nan 8.190 nan 0.000 0.445 137 G N 3.640 112.456 108.800 0.026 0.000 2.141 137 G HA2 -0.220 3.740 3.960 0.000 0.000 0.231 137 G HA3 -0.220 3.740 3.960 0.000 0.000 0.231 137 G C 0.274 175.181 174.900 0.011 0.000 0.984 137 G CA 0.092 45.204 45.100 0.020 0.000 0.660 137 G HN 0.748 nan 8.290 nan 0.000 0.525 138 S N 0.113 115.824 115.700 0.017 0.000 2.593 138 S HA 0.449 4.919 4.470 0.000 0.000 0.269 138 S C 1.851 176.457 174.600 0.010 0.000 1.334 138 S CA 0.425 58.630 58.200 0.010 0.000 1.015 138 S CB 1.371 64.584 63.200 0.021 0.000 0.912 138 S HN 1.004 nan 8.310 nan 0.000 0.541 139 T N -1.114 113.430 114.554 -0.016 0.000 2.995 139 T HA 0.046 4.396 4.350 0.000 0.000 0.269 139 T C 1.083 175.819 174.700 0.059 0.000 1.091 139 T CA 0.586 62.666 62.100 -0.033 0.000 1.128 139 T CB -0.885 67.920 68.868 -0.106 0.000 0.891 139 T HN 0.557 nan 8.240 nan 0.000 0.492 140 V N 0.675 120.629 119.914 0.068 0.000 0.691 140 V HA -0.284 3.836 4.120 0.000 0.000 0.092 140 V C 0.759 176.975 176.094 0.203 0.000 0.770 140 V CA 1.529 63.900 62.300 0.118 0.000 3.097 140 V CB -1.605 30.291 31.823 0.123 0.000 0.182 140 V HN 1.027 nan 8.190 nan 0.000 0.066 141 H N -0.682 118.438 119.070 0.083 0.000 4.011 141 H HA 0.123 4.679 4.556 0.000 0.000 0.317 141 H C -0.026 175.351 175.328 0.082 0.000 1.460 141 H CA -0.046 56.055 56.048 0.089 0.000 1.210 141 H CB 0.015 29.819 29.762 0.071 0.000 1.532 141 H HN 0.875 nan 8.280 nan 0.000 0.848 142 N N 2.423 120.984 118.700 -0.230 0.000 2.410 142 N HA 0.113 4.853 4.740 0.000 0.000 0.281 142 N C -0.614 174.877 175.510 -0.032 0.000 1.241 142 N CA 0.202 53.135 53.050 -0.195 0.000 0.998 142 N CB 0.099 38.420 38.487 -0.277 0.000 1.376 142 N HN 0.366 nan 8.380 nan 0.000 0.490 143 V N 2.092 122.005 119.914 -0.002 0.000 3.441 143 V HA 0.138 4.258 4.120 0.000 0.000 0.300 143 V C 0.751 176.841 176.094 -0.006 0.000 1.091 143 V CA -0.298 62.010 62.300 0.012 0.000 1.099 143 V CB 0.670 32.500 31.823 0.012 0.000 1.138 143 V HN 0.684 nan 8.190 nan 0.000 0.471 144 E N 0.847 121.045 120.200 -0.003 0.000 2.216 144 E HA 0.308 4.658 4.350 0.000 0.000 0.260 144 E C 0.497 177.074 176.600 -0.039 0.000 0.880 144 E CA -0.637 55.754 56.400 -0.015 0.000 0.765 144 E CB 1.170 30.875 29.700 0.008 0.000 1.174 144 E HN 0.576 nan 8.360 nan 0.000 0.417 145 M N 2.102 121.660 119.600 -0.069 0.000 3.138 145 M HA -0.160 4.320 4.480 0.000 0.000 0.280 145 M C 0.593 176.827 176.300 -0.111 0.000 1.053 145 M CA 1.991 57.226 55.300 -0.109 0.000 1.065 145 M CB -0.855 31.669 32.600 -0.126 0.000 1.207 145 M HN 0.400 nan 8.290 nan 0.000 0.551 146 K N 0.080 120.423 120.400 -0.095 0.000 2.090 146 K HA 0.255 4.575 4.320 0.000 0.000 0.249 146 K C -2.217 174.370 176.600 -0.021 0.000 0.995 146 K CA -1.732 54.514 56.287 -0.069 0.000 0.914 146 K CB 0.176 32.634 32.500 -0.071 0.000 1.057 146 K HN 0.151 nan 8.250 nan 0.000 0.462 147 P HA -0.057 nan 4.420 nan 0.000 0.264 147 P C 0.348 177.658 177.300 0.017 0.000 1.236 147 P CA 0.775 63.890 63.100 0.025 0.000 0.811 147 P CB 0.078 31.803 31.700 0.042 0.000 0.840 148 G N 3.665 112.477 108.800 0.019 0.000 2.179 148 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 148 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 148 G C 1.092 176.002 174.900 0.016 0.000 0.977 148 G CA 0.541 45.653 45.100 0.021 0.000 0.641 148 G HN 0.563 nan 8.290 nan 0.000 0.533 149 K N 0.289 120.691 120.400 0.003 0.000 2.044 149 K HA 0.110 4.430 4.320 0.000 0.000 0.210 149 K C 2.043 178.646 176.600 0.005 0.000 1.049 149 K CA 2.446 58.728 56.287 -0.008 0.000 0.927 149 K CB -0.408 32.071 32.500 -0.034 0.000 0.713 149 K HN 1.360 nan 8.250 nan 0.000 0.443 150 G N -1.722 107.088 108.800 0.016 0.000 3.288 150 G HA2 0.069 4.029 3.960 0.000 0.000 0.219 150 G HA3 0.069 4.029 3.960 0.000 0.000 0.219 150 G C 0.165 175.097 174.900 0.054 0.000 0.944 150 G CA -0.082 45.050 45.100 0.054 0.000 0.854 150 G HN 0.719 nan 8.290 nan 0.000 0.632 151 G N -0.256 108.545 108.800 0.001 0.000 3.277 151 G HA2 0.186 4.146 3.960 0.000 0.000 0.684 151 G HA3 0.186 4.146 3.960 0.000 0.000 0.684 151 G C -0.051 174.783 174.900 -0.109 0.000 0.923 151 G CA 0.462 45.552 45.100 -0.017 0.000 0.779 151 G HN 1.094 nan 8.290 nan 0.000 0.508 152 Q N 0.530 120.255 119.800 -0.125 0.000 2.028 152 Q HA 0.363 4.703 4.340 0.000 0.000 0.207 152 Q C 0.671 176.591 176.000 -0.133 0.000 0.776 152 Q CA -0.191 55.502 55.803 -0.183 0.000 1.015 152 Q CB 1.038 29.671 28.738 -0.175 0.000 1.215 152 Q HN 0.627 nan 8.270 nan 0.000 0.445 153 L N 0.036 121.204 121.223 -0.092 0.000 2.330 153 L HA 0.784 5.124 4.340 0.000 0.000 0.271 153 L C 0.372 177.212 176.870 -0.051 0.000 1.013 153 L CA -1.220 53.581 54.840 -0.066 0.000 0.816 153 L CB 1.446 43.478 42.059 -0.045 0.000 1.287 153 L HN 0.147 nan 8.230 nan 0.000 0.435 154 A N 1.535 124.331 122.820 -0.040 0.000 2.596 154 A HA -0.243 4.077 4.320 0.000 0.000 0.300 154 A C 1.401 178.974 177.584 -0.019 0.000 1.495 154 A CA 1.345 53.372 52.037 -0.015 0.000 0.769 154 A CB -1.273 17.751 19.000 0.040 0.000 1.047 154 A HN 0.926 nan 8.150 nan 0.000 0.436 155 R N 0.209 120.687 120.500 -0.037 0.000 2.156 155 R HA 0.123 4.463 4.340 0.000 0.000 0.207 155 R C 1.675 177.981 176.300 0.009 0.000 1.040 155 R CA 0.935 57.024 56.100 -0.018 0.000 1.013 155 R CB 0.017 30.291 30.300 -0.044 0.000 0.931 155 R HN 0.760 nan 8.270 nan 0.000 0.465 156 S N 0.027 115.721 115.700 -0.009 0.000 2.592 156 S HA 0.283 4.753 4.470 0.000 0.000 0.256 156 S C 0.244 174.848 174.600 0.007 0.000 1.369 156 S CA -0.313 57.878 58.200 -0.016 0.000 0.984 156 S CB 0.553 63.741 63.200 -0.020 0.000 0.919 156 S HN 0.311 nan 8.310 nan 0.000 0.576 157 A N 0.757 123.565 122.820 -0.020 0.000 2.366 157 A HA 0.542 4.862 4.320 0.000 0.000 0.249 157 A C 1.577 179.199 177.584 0.062 0.000 1.084 157 A CA 0.130 52.175 52.037 0.014 0.000 0.794 157 A CB -1.089 17.883 19.000 -0.046 0.000 1.034 157 A HN 2.203 nan 8.150 nan 0.000 0.491 158 G N 0.244 109.101 108.800 0.095 0.000 2.216 158 G HA2 -0.283 3.677 3.960 0.000 0.000 0.269 158 G HA3 -0.283 3.677 3.960 0.000 0.000 0.269 158 G C 0.738 175.714 174.900 0.126 0.000 0.981 158 G CA 1.873 47.047 45.100 0.123 0.000 0.658 158 G HN 2.057 nan 8.290 nan 0.000 0.539 159 T N -1.544 113.058 114.554 0.080 0.000 2.726 159 T HA 0.633 4.983 4.350 0.000 0.000 0.294 159 T C -0.154 174.626 174.700 0.133 0.000 1.013 159 T CA 0.647 62.737 62.100 -0.017 0.000 0.996 159 T CB 1.737 70.599 68.868 -0.010 0.000 1.016 159 T HN 1.905 nan 8.240 nan 0.000 0.529 160 Y N -3.205 117.145 120.300 0.082 0.000 2.879 160 Y HA 0.551 5.101 4.550 0.000 0.000 0.385 160 Y C -2.186 173.751 175.900 0.062 0.000 1.153 160 Y CA -1.838 56.316 58.100 0.090 0.000 1.245 160 Y CB 0.081 38.580 38.460 0.066 0.000 1.472 160 Y HN 0.607 nan 8.280 nan 0.000 0.490 161 V N 2.013 122.147 119.914 0.366 0.000 2.841 161 V HA 0.507 4.627 4.120 0.000 0.000 0.310 161 V C -0.996 175.235 176.094 0.229 0.000 1.090 161 V CA -0.941 61.502 62.300 0.239 0.000 0.930 161 V CB 1.997 33.892 31.823 0.120 0.000 1.014 161 V HN 0.773 nan 8.190 nan 0.000 0.425 162 Q N 3.513 123.424 119.800 0.185 0.000 2.347 162 Q HA 0.490 4.830 4.340 0.000 0.000 0.262 162 Q C -0.695 175.355 176.000 0.083 0.000 0.980 162 Q CA -0.742 55.133 55.803 0.120 0.000 0.867 162 Q CB 2.031 30.839 28.738 0.116 0.000 1.242 162 Q HN 0.543 nan 8.270 nan 0.000 0.453 163 I N 4.451 125.061 120.570 0.067 0.000 2.472 163 I HA -0.092 4.078 4.170 0.000 0.000 0.305 163 I C 1.446 177.592 176.117 0.049 0.000 1.196 163 I CA 0.467 61.801 61.300 0.057 0.000 1.613 163 I CB -0.707 37.324 38.000 0.052 0.000 1.501 163 I HN 0.581 nan 8.210 nan 0.000 0.754 164 V N 4.771 124.715 119.914 0.050 0.000 2.282 164 V HA -0.188 3.932 4.120 0.000 0.000 0.249 164 V C 1.177 177.295 176.094 0.039 0.000 1.057 164 V CA 1.999 64.324 62.300 0.043 0.000 1.032 164 V CB -0.636 31.212 31.823 0.042 0.000 0.645 164 V HN 0.883 nan 8.190 nan 0.000 0.447 165 A N -0.724 122.122 122.820 0.043 0.000 2.515 165 A HA 0.760 5.080 4.320 0.000 0.000 0.292 165 A C -0.759 176.856 177.584 0.053 0.000 1.065 165 A CA -0.522 51.540 52.037 0.042 0.000 0.641 165 A CB 1.172 20.195 19.000 0.038 0.000 1.306 165 A HN 0.445 nan 8.150 nan 0.000 0.441 166 R N 0.114 120.645 120.500 0.052 0.000 2.673 166 R HA 0.788 5.128 4.340 0.000 0.000 0.281 166 R C -2.102 174.233 176.300 0.059 0.000 0.991 166 R CA -0.527 55.612 56.100 0.065 0.000 0.896 166 R CB 1.983 32.318 30.300 0.058 0.000 1.201 166 R HN 0.373 nan 8.270 nan 0.000 0.457 167 D N 2.265 122.710 120.400 0.075 0.000 2.468 167 D HA 0.361 5.001 4.640 0.000 0.000 0.272 167 D C 0.382 176.707 176.300 0.043 0.000 1.221 167 D CA 0.888 54.922 54.000 0.057 0.000 0.860 167 D CB 1.420 42.258 40.800 0.063 0.000 1.190 167 D HN 0.940 nan 8.370 nan 0.000 0.509 168 G N 1.535 110.346 108.800 0.020 0.000 2.728 168 G HA2 -0.266 3.694 3.960 0.000 0.000 0.269 168 G HA3 -0.266 3.694 3.960 0.000 0.000 0.269 168 G C 1.120 176.005 174.900 -0.024 0.000 1.334 168 G CA 0.205 45.296 45.100 -0.014 0.000 0.974 168 G HN 0.656 nan 8.290 nan 0.000 0.550 169 A N -0.490 122.270 122.820 -0.099 0.000 2.147 169 A HA 0.613 4.933 4.320 0.000 0.000 0.211 169 A C 0.842 178.418 177.584 -0.014 0.000 1.160 169 A CA 0.778 52.738 52.037 -0.128 0.000 0.781 169 A CB 0.008 18.838 19.000 -0.283 0.000 0.842 169 A HN 0.650 nan 8.150 nan 0.000 0.475 170 Y N -1.265 119.060 120.300 0.042 0.000 2.420 170 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 170 Y C -0.417 175.512 175.900 0.049 0.000 1.094 170 Y CA -1.257 56.877 58.100 0.057 0.000 1.126 170 Y CB 2.099 40.598 38.460 0.065 0.000 1.217 170 Y HN -0.160 nan 8.280 nan 0.000 0.462 171 V N 2.113 122.165 119.914 0.230 0.000 2.407 171 V HA 0.137 4.257 4.120 0.000 0.000 0.291 171 V C -0.069 176.080 176.094 0.093 0.000 1.018 171 V CA -0.787 61.591 62.300 0.130 0.000 0.842 171 V CB 1.770 33.654 31.823 0.102 0.000 0.996 171 V HN 0.827 nan 8.190 nan 0.000 0.426 172 T N 7.326 121.927 114.554 0.078 0.000 2.737 172 T HA 0.565 4.915 4.350 0.000 0.000 0.296 172 T C -0.412 174.318 174.700 0.050 0.000 0.922 172 T CA -0.267 61.867 62.100 0.056 0.000 1.079 172 T CB -0.187 68.711 68.868 0.050 0.000 0.892 172 T HN 0.614 nan 8.240 nan 0.000 0.514 173 L N 2.349 123.599 121.223 0.045 0.000 2.286 173 L HA 0.787 5.127 4.340 0.000 0.000 0.265 173 L C -0.391 176.505 176.870 0.044 0.000 1.012 173 L CA -1.605 53.264 54.840 0.048 0.000 0.818 173 L CB 2.015 44.105 42.059 0.050 0.000 1.337 173 L HN 0.562 nan 8.230 nan 0.000 0.438 174 R N 1.495 122.028 120.500 0.055 0.000 2.337 174 R HA 0.612 4.952 4.340 0.000 0.000 0.319 174 R C -1.077 175.251 176.300 0.046 0.000 0.954 174 R CA -0.585 55.545 56.100 0.050 0.000 0.840 174 R CB 1.125 31.463 30.300 0.064 0.000 1.164 174 R HN 0.725 nan 8.270 nan 0.000 0.472 175 L N 3.380 124.613 121.223 0.016 0.000 2.464 175 L HA 0.239 4.579 4.340 0.000 0.000 0.264 175 L C 1.888 178.729 176.870 -0.048 0.000 1.199 175 L CA -0.556 54.276 54.840 -0.014 0.000 0.818 175 L CB 0.526 42.571 42.059 -0.023 0.000 1.102 175 L HN 0.557 nan 8.230 nan 0.000 0.473 176 R N 0.984 121.413 120.500 -0.118 0.000 2.159 176 R HA -0.141 4.199 4.340 0.000 0.000 0.237 176 R C 2.166 178.398 176.300 -0.113 0.000 1.131 176 R CA 1.671 57.647 56.100 -0.206 0.000 0.982 176 R CB -0.435 29.685 30.300 -0.300 0.000 0.868 176 R HN 0.896 nan 8.270 nan 0.000 0.453 177 S N -1.051 114.606 115.700 -0.072 0.000 2.547 177 S HA -0.021 4.449 4.470 0.000 0.000 0.235 177 S C 1.212 175.797 174.600 -0.025 0.000 0.980 177 S CA 0.949 59.123 58.200 -0.043 0.000 0.941 177 S CB -0.050 63.130 63.200 -0.033 0.000 0.763 177 S HN 0.494 nan 8.310 nan 0.000 0.532 178 G N 0.461 109.248 108.800 -0.021 0.000 2.142 178 G HA2 -0.241 3.719 3.960 0.000 0.000 0.225 178 G HA3 -0.241 3.719 3.960 0.000 0.000 0.225 178 G C -0.337 174.565 174.900 0.004 0.000 1.015 178 G CA 0.188 45.288 45.100 -0.001 0.000 0.716 178 G HN 0.760 nan 8.290 nan 0.000 0.508 179 E N -0.613 119.587 120.200 0.001 0.000 2.195 179 E HA 0.673 5.023 4.350 0.000 0.000 0.271 179 E C 0.044 176.651 176.600 0.012 0.000 0.923 179 E CA -1.308 55.095 56.400 0.005 0.000 0.790 179 E CB 0.576 30.276 29.700 -0.000 0.000 1.155 179 E HN 0.029 nan 8.360 nan 0.000 0.402 180 M N 4.304 123.913 119.600 0.015 0.000 2.497 180 M HA 0.223 4.703 4.480 0.000 0.000 0.336 180 M C -0.245 176.067 176.300 0.021 0.000 1.378 180 M CA 0.061 55.373 55.300 0.020 0.000 1.375 180 M CB -0.152 32.459 32.600 0.020 0.000 1.337 180 M HN 0.304 nan 8.290 nan 0.000 0.461 181 R N 2.064 122.577 120.500 0.021 0.000 2.608 181 R HA 0.617 4.957 4.340 0.000 0.000 0.255 181 R C -0.469 175.848 176.300 0.029 0.000 1.086 181 R CA -0.443 55.672 56.100 0.025 0.000 1.125 181 R CB 1.269 31.575 30.300 0.010 0.000 1.193 181 R HN 0.480 nan 8.270 nan 0.000 0.553 182 K N 0.210 120.633 120.400 0.038 0.000 2.435 182 K HA 0.509 4.829 4.320 0.000 0.000 0.251 182 K C -1.400 175.191 176.600 -0.017 0.000 0.954 182 K CA -0.766 55.531 56.287 0.016 0.000 0.820 182 K CB 2.532 35.022 32.500 -0.016 0.000 1.292 182 K HN 0.248 nan 8.250 nan 0.000 0.436 183 V N 0.834 120.719 119.914 -0.048 0.000 3.181 183 V HA 0.160 4.280 4.120 0.000 0.000 0.308 183 V C 0.168 176.277 176.094 0.026 0.000 1.214 183 V CA -0.420 61.842 62.300 -0.063 0.000 1.053 183 V CB 2.173 33.989 31.823 -0.013 0.000 1.069 183 V HN 0.848 nan 8.190 nan 0.000 0.441 184 E N 1.749 122.017 120.200 0.113 0.000 2.515 184 E HA 0.022 4.372 4.350 0.000 0.000 0.201 184 E C 1.488 178.270 176.600 0.304 0.000 1.071 184 E CA 0.888 57.527 56.400 0.399 0.000 0.880 184 E CB 0.100 29.961 29.700 0.268 0.000 0.828 184 E HN 1.029 nan 8.360 nan 0.000 0.540 185 A N 1.452 124.391 122.820 0.199 0.000 2.066 185 A HA -0.292 4.028 4.320 0.000 0.000 0.231 185 A C 1.071 178.713 177.584 0.096 0.000 0.465 185 A CA 1.950 54.070 52.037 0.138 0.000 1.110 185 A CB -1.637 17.453 19.000 0.149 0.000 1.434 185 A HN 0.390 nan 8.150 nan 0.000 0.706 186 D N 0.497 120.955 120.400 0.097 0.000 2.644 186 D HA 0.241 4.881 4.640 0.000 0.000 0.252 186 D C -0.259 176.076 176.300 0.057 0.000 1.254 186 D CA 1.062 55.102 54.000 0.066 0.000 0.884 186 D CB -0.860 39.976 40.800 0.060 0.000 1.034 186 D HN 0.593 nan 8.370 nan 0.000 0.473 187 C N 1.155 120.489 119.300 0.057 0.000 2.319 187 C HA 0.372 4.832 4.460 0.000 0.000 0.323 187 C C 0.851 175.867 174.990 0.044 0.000 1.277 187 C CA -1.387 57.657 59.018 0.043 0.000 1.517 187 C CB 0.794 28.554 27.740 0.033 0.000 2.206 187 C HN 0.253 nan 8.230 nan 0.000 0.486 188 R N 1.857 122.383 120.500 0.043 0.000 2.817 188 R HA 0.347 4.687 4.340 0.000 0.000 0.264 188 R C 0.717 177.048 176.300 0.051 0.000 1.009 188 R CA 0.472 56.601 56.100 0.049 0.000 1.133 188 R CB 0.148 30.479 30.300 0.051 0.000 1.013 188 R HN 0.922 nan 8.270 nan 0.000 0.453 189 A N -0.171 122.685 122.820 0.061 0.000 2.709 189 A HA 0.100 4.420 4.320 0.000 0.000 0.212 189 A C 0.370 178.013 177.584 0.098 0.000 1.280 189 A CA 0.293 52.371 52.037 0.068 0.000 1.034 189 A CB -0.306 18.735 19.000 0.068 0.000 1.255 189 A HN 1.057 nan 8.150 nan 0.000 0.547 190 T N -1.596 113.018 114.554 0.100 0.000 0.541 190 T HA -0.167 4.183 4.350 0.000 0.000 0.774 190 T C -0.117 174.669 174.700 0.145 0.000 0.992 190 T CA 1.190 63.368 62.100 0.131 0.000 4.077 190 T CB -1.114 67.865 68.868 0.186 0.000 2.303 190 T HN 1.239 nan 8.240 nan 0.000 0.398 191 L N 0.691 122.001 121.223 0.144 0.000 2.409 191 L HA 0.704 5.044 4.340 0.000 0.000 0.255 191 L C 0.811 177.666 176.870 -0.024 0.000 1.027 191 L CA 0.010 54.898 54.840 0.080 0.000 0.834 191 L CB 1.934 44.016 42.059 0.038 0.000 1.426 191 L HN 2.031 nan 8.230 nan 0.000 0.411 192 G N 1.065 109.818 108.800 -0.078 0.000 2.712 192 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 192 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 192 G C -0.996 173.691 174.900 -0.354 0.000 1.321 192 G CA -0.784 44.197 45.100 -0.199 0.000 0.813 192 G HN 0.584 nan 8.290 nan 0.000 0.599 193 E N -0.710 119.353 120.200 -0.228 0.000 2.343 193 E HA 0.416 4.766 4.350 0.000 0.000 0.269 193 E C 0.849 177.328 176.600 -0.201 0.000 1.047 193 E CA -0.453 55.886 56.400 -0.102 0.000 0.874 193 E CB 2.235 31.942 29.700 0.012 0.000 1.033 193 E HN 0.931 nan 8.360 nan 0.000 0.409 194 V N 2.853 122.800 119.914 0.055 0.000 2.740 194 V HA 0.176 4.296 4.120 0.000 0.000 0.303 194 V C 0.838 176.981 176.094 0.081 0.000 1.054 194 V CA 0.444 62.866 62.300 0.202 0.000 1.106 194 V CB 0.523 32.538 31.823 0.320 0.000 0.957 194 V HN 0.764 nan 8.190 nan 0.000 0.486 195 G N 4.713 113.547 108.800 0.057 0.000 2.597 195 G HA2 0.096 4.056 3.960 0.000 0.000 0.283 195 G HA3 0.096 4.056 3.960 0.000 0.000 0.283 195 G C 0.562 175.491 174.900 0.047 0.000 1.319 195 G CA 0.697 45.818 45.100 0.035 0.000 1.054 195 G HN 1.429 nan 8.290 nan 0.000 0.583 196 N N -2.026 116.702 118.700 0.047 0.000 3.788 196 N HA -0.325 4.415 4.740 0.000 0.000 0.214 196 N C 1.824 177.385 175.510 0.085 0.000 0.294 196 N CA 4.403 57.495 53.050 0.070 0.000 2.466 196 N CB -1.415 37.112 38.487 0.066 0.000 1.407 196 N HN 2.092 nan 8.380 nan 0.000 0.362 197 A N -1.338 121.542 122.820 0.101 0.000 3.925 197 A HA -0.370 3.950 4.320 0.000 0.000 0.247 197 A C 1.147 178.796 177.584 0.109 0.000 0.630 197 A CA 2.907 55.007 52.037 0.106 0.000 1.174 197 A CB -2.384 16.669 19.000 0.087 0.000 1.222 197 A HN 0.925 nan 8.150 nan 0.000 0.676 198 E N -0.764 119.498 120.200 0.104 0.000 2.489 198 E HA 0.075 4.425 4.350 0.000 0.000 0.193 198 E C 1.264 177.925 176.600 0.102 0.000 1.057 198 E CA 0.643 57.095 56.400 0.086 0.000 0.866 198 E CB -0.379 29.362 29.700 0.069 0.000 0.916 198 E HN 0.914 nan 8.360 nan 0.000 0.500 199 H N 2.959 122.056 119.070 0.045 0.000 2.387 199 H HA -0.099 4.457 4.556 0.000 0.000 0.299 199 H C 1.916 177.271 175.328 0.044 0.000 1.099 199 H CA 2.015 58.092 56.048 0.047 0.000 1.315 199 H CB -0.160 29.627 29.762 0.041 0.000 1.380 199 H HN 0.324 nan 8.280 nan 0.000 0.513 200 M N -0.346 119.227 119.600 -0.045 0.000 2.941 200 M HA 0.063 4.543 4.480 0.000 0.000 0.199 200 M C -0.137 176.116 176.300 -0.078 0.000 1.245 200 M CA 0.669 55.911 55.300 -0.096 0.000 1.137 200 M CB 0.281 32.887 32.600 0.010 0.000 1.712 200 M HN 0.203 nan 8.290 nan 0.000 0.433 201 L N -0.258 120.907 121.223 -0.097 0.000 2.854 201 L HA 0.371 4.711 4.340 0.000 0.000 0.249 201 L C 0.762 177.602 176.870 -0.050 0.000 1.091 201 L CA 0.289 55.103 54.840 -0.045 0.000 0.935 201 L CB -0.099 41.956 42.059 -0.007 0.000 1.367 201 L HN 0.464 nan 8.230 nan 0.000 0.524 202 R N -0.055 120.391 120.500 -0.090 0.000 2.494 202 R HA -0.054 4.286 4.340 0.000 0.000 0.291 202 R C 1.080 177.361 176.300 -0.032 0.000 0.953 202 R CA 0.062 56.133 56.100 -0.049 0.000 1.098 202 R CB 1.044 31.302 30.300 -0.070 0.000 0.911 202 R HN -0.104 nan 8.270 nan 0.000 0.407 203 V N 4.567 124.484 119.914 0.005 0.000 3.431 203 V HA -0.043 4.077 4.120 0.000 0.000 0.253 203 V C 1.219 177.321 176.094 0.013 0.000 1.184 203 V CA 0.956 63.263 62.300 0.012 0.000 1.104 203 V CB -0.367 31.479 31.823 0.039 0.000 0.799 203 V HN 0.928 nan 8.190 nan 0.000 0.462 204 L N -0.651 120.591 121.223 0.033 0.000 3.412 204 L HA -0.318 4.022 4.340 0.000 0.000 0.253 204 L C 1.640 178.527 176.870 0.029 0.000 4.367 204 L CA 2.248 57.110 54.840 0.036 0.000 0.793 204 L CB -2.107 39.946 42.059 -0.009 0.000 3.488 204 L HN 0.592 nan 8.230 nan 0.000 0.786 205 G N -0.535 108.267 108.800 0.004 0.000 3.692 205 G HA2 -0.323 3.637 3.960 0.000 0.000 0.265 205 G HA3 -0.323 3.637 3.960 0.000 0.000 0.265 205 G C 0.064 174.933 174.900 -0.052 0.000 1.733 205 G CA 0.573 45.681 45.100 0.013 0.000 1.144 205 G HN 0.819 nan 8.290 nan 0.000 0.602 206 K N 1.868 122.231 120.400 -0.060 0.000 2.295 206 K HA 0.703 5.023 4.320 0.000 0.000 0.270 206 K C 1.540 178.008 176.600 -0.220 0.000 1.011 206 K CA 0.514 56.729 56.287 -0.120 0.000 0.953 206 K CB 1.481 33.916 32.500 -0.108 0.000 0.956 206 K HN 1.141 nan 8.250 nan 0.000 0.477 207 A N 3.795 126.491 122.820 -0.206 0.000 1.892 207 A HA -0.182 4.138 4.320 0.000 0.000 0.218 207 A C 2.306 179.655 177.584 -0.391 0.000 1.188 207 A CA 2.208 54.105 52.037 -0.233 0.000 0.631 207 A CB -1.717 17.182 19.000 -0.168 0.000 0.822 207 A HN 1.054 nan 8.150 nan 0.000 0.447 208 G N -0.242 108.262 108.800 -0.494 0.000 2.663 208 G HA2 -0.235 3.725 3.960 0.000 0.000 0.222 208 G HA3 -0.235 3.725 3.960 0.000 0.000 0.222 208 G C 1.795 175.762 174.900 -1.557 0.000 1.146 208 G CA 2.634 47.214 45.100 -0.867 0.000 0.764 208 G HN 1.118 nan 8.290 nan 0.000 0.608 209 A N 1.296 123.220 122.820 -1.494 0.000 1.873 209 A HA -0.037 4.283 4.320 0.000 0.000 0.219 209 A C 2.940 180.135 177.584 -0.648 0.000 1.269 209 A CA 3.533 54.919 52.037 -1.084 0.000 0.671 209 A CB -1.372 17.454 19.000 -0.290 0.000 0.842 209 A HN 1.360 nan 8.150 nan 0.000 0.460 210 A N -1.619 120.995 122.820 -0.343 0.000 1.892 210 A HA -0.231 4.089 4.320 0.000 0.000 0.218 210 A C 2.281 179.787 177.584 -0.130 0.000 1.188 210 A CA 2.100 54.046 52.037 -0.152 0.000 0.631 210 A CB -0.564 18.366 19.000 -0.117 0.000 0.822 210 A HN 0.440 nan 8.150 nan 0.000 0.447 211 R N -0.529 119.838 120.500 -0.222 0.000 2.088 211 R HA -0.199 4.141 4.340 0.000 0.000 0.232 211 R C 1.936 178.258 176.300 0.037 0.000 1.136 211 R CA 1.973 58.011 56.100 -0.103 0.000 0.926 211 R CB -1.205 29.017 30.300 -0.131 0.000 0.837 211 R HN 0.934 nan 8.270 nan 0.000 0.429 212 W N 0.741 122.054 121.300 0.022 0.000 2.848 212 W HA 0.094 4.754 4.660 -0.000 0.000 0.241 212 W C 1.219 177.771 176.519 0.054 0.000 1.289 212 W CA -0.200 57.156 57.345 0.019 0.000 1.396 212 W CB -0.796 28.660 29.460 -0.006 0.000 1.138 212 W HN 0.023 nan 8.180 nan 0.000 0.677 213 R N 0.909 121.645 120.500 0.393 0.000 2.334 213 R HA 0.284 4.624 4.340 0.000 0.000 0.216 213 R C 1.348 177.771 176.300 0.206 0.000 0.905 213 R CA 0.707 57.008 56.100 0.334 0.000 1.064 213 R CB -0.349 30.093 30.300 0.236 0.000 1.046 213 R HN 0.196 nan 8.270 nan 0.000 0.508 214 G N 0.484 109.388 108.800 0.173 0.000 2.255 214 G HA2 -0.173 3.787 3.960 0.000 0.000 0.239 214 G HA3 -0.173 3.787 3.960 0.000 0.000 0.239 214 G C -0.718 174.241 174.900 0.098 0.000 1.083 214 G CA -0.003 45.175 45.100 0.130 0.000 0.826 214 G HN 0.154 nan 8.290 nan 0.000 0.493 215 V N 1.095 121.056 119.914 0.078 0.000 2.567 215 V HA 0.517 4.637 4.120 0.000 0.000 0.298 215 V C 0.329 176.450 176.094 0.045 0.000 1.047 215 V CA -1.415 60.925 62.300 0.066 0.000 0.880 215 V CB 1.608 33.461 31.823 0.050 0.000 1.009 215 V HN 0.398 nan 8.190 nan 0.000 0.429 216 R N 4.582 125.125 120.500 0.072 0.000 2.615 216 R HA 0.455 4.795 4.340 0.000 0.000 0.270 216 R C -2.231 174.083 176.300 0.025 0.000 1.081 216 R CA -1.661 54.473 56.100 0.056 0.000 1.154 216 R CB 0.692 31.045 30.300 0.089 0.000 1.063 216 R HN 0.441 nan 8.270 nan 0.000 0.519 217 P HA 0.078 nan 4.420 nan 0.000 0.273 217 P C -0.586 176.636 177.300 -0.131 0.000 1.250 217 P CA -0.104 62.952 63.100 -0.072 0.000 0.793 217 P CB 0.501 32.169 31.700 -0.053 0.000 1.011 218 T N 0.166 114.577 114.554 -0.239 0.000 2.807 218 T HA 0.337 4.687 4.350 0.000 0.000 0.279 218 T C -0.267 174.352 174.700 -0.135 0.000 0.993 218 T CA -0.473 61.400 62.100 -0.378 0.000 0.970 218 T CB 1.057 69.534 68.868 -0.651 0.000 0.950 218 T HN 0.078 nan 8.240 nan 0.000 0.441 219 V N 4.553 124.450 119.914 -0.029 0.000 2.383 219 V HA 0.369 4.489 4.120 0.000 0.000 0.275 219 V C 0.628 176.714 176.094 -0.014 0.000 1.036 219 V CA -0.892 61.402 62.300 -0.010 0.000 0.889 219 V CB 0.784 32.618 31.823 0.019 0.000 0.985 219 V HN 0.731 nan 8.190 nan 0.000 0.459 220 R N 2.823 123.297 120.500 -0.045 0.000 2.679 220 R HA 0.343 4.683 4.340 0.000 0.000 0.269 220 R C 1.546 177.756 176.300 -0.150 0.000 1.076 220 R CA 0.438 56.500 56.100 -0.062 0.000 1.160 220 R CB 0.316 30.586 30.300 -0.049 0.000 1.054 220 R HN 0.844 nan 8.270 nan 0.000 0.507 221 G N -0.422 108.219 108.800 -0.264 0.000 2.454 221 G HA2 -0.230 3.730 3.960 0.000 0.000 0.214 221 G HA3 -0.230 3.730 3.960 0.000 0.000 0.214 221 G C 1.107 175.772 174.900 -0.391 0.000 1.217 221 G CA 0.819 45.516 45.100 -0.672 0.000 0.799 221 G HN 0.583 nan 8.290 nan 0.000 0.538 222 T N 0.847 115.223 114.554 -0.298 0.000 3.570 222 T HA 0.338 4.688 4.350 0.000 0.000 0.258 222 T C 1.710 176.298 174.700 -0.187 0.000 1.178 222 T CA 1.252 63.158 62.100 -0.323 0.000 1.002 222 T CB -0.434 68.199 68.868 -0.391 0.000 0.993 222 T HN 0.326 nan 8.240 nan 0.000 0.567 223 A N 0.451 123.176 122.820 -0.157 0.000 2.127 223 A HA 0.485 4.805 4.320 0.000 0.000 0.204 223 A C 0.916 178.448 177.584 -0.086 0.000 1.243 223 A CA -0.230 51.746 52.037 -0.101 0.000 0.887 223 A CB 0.178 19.130 19.000 -0.080 0.000 0.933 223 A HN 0.661 nan 8.150 nan 0.000 0.479 224 M N -0.677 118.863 119.600 -0.099 0.000 2.513 224 M HA 0.500 4.980 4.480 0.000 0.000 0.291 224 M C -0.624 175.641 176.300 -0.059 0.000 1.190 224 M CA -0.881 54.380 55.300 -0.064 0.000 0.960 224 M CB 0.075 32.649 32.600 -0.043 0.000 1.517 224 M HN -0.025 nan 8.290 nan 0.000 0.499 225 N N 0.819 119.497 118.700 -0.037 0.000 2.467 225 N HA 0.256 4.996 4.740 0.000 0.000 0.262 225 N C -2.079 173.418 175.510 -0.022 0.000 1.234 225 N CA -1.204 51.827 53.050 -0.032 0.000 0.952 225 N CB 0.362 38.834 38.487 -0.025 0.000 1.158 225 N HN 0.388 nan 8.380 nan 0.000 0.463 226 P HA -0.237 nan 4.420 nan 0.000 0.214 226 P C 1.316 178.608 177.300 -0.013 0.000 1.172 226 P CA 1.522 64.615 63.100 -0.012 0.000 0.925 226 P CB -0.033 31.658 31.700 -0.014 0.000 0.793 227 V N -2.473 117.430 119.914 -0.019 0.000 2.764 227 V HA -0.227 3.893 4.120 0.000 0.000 0.261 227 V C 1.366 177.437 176.094 -0.038 0.000 1.108 227 V CA 2.405 64.689 62.300 -0.026 0.000 1.129 227 V CB -1.286 30.524 31.823 -0.021 0.000 0.701 227 V HN 0.052 nan 8.190 nan 0.000 0.495 228 D N -1.417 118.966 120.400 -0.028 0.000 2.388 228 D HA 0.179 4.819 4.640 0.000 0.000 0.208 228 D C 0.446 176.726 176.300 -0.033 0.000 1.035 228 D CA 0.708 54.687 54.000 -0.035 0.000 0.875 228 D CB 0.309 41.100 40.800 -0.015 0.000 0.984 228 D HN 0.691 nan 8.370 nan 0.000 0.508 229 H N -1.032 117.956 119.070 -0.137 0.000 3.123 229 H HA 0.162 4.718 4.556 0.000 0.000 0.346 229 H C -2.358 172.893 175.328 -0.128 0.000 1.138 229 H CA -1.137 54.803 56.048 -0.179 0.000 1.273 229 H CB 2.202 31.861 29.762 -0.171 0.000 1.926 229 H HN -0.340 nan 8.280 nan 0.000 0.524 230 P HA -0.105 nan 4.420 nan 0.000 0.218 230 P C 0.544 178.022 177.300 0.297 0.000 1.146 230 P CA 1.403 64.589 63.100 0.144 0.000 0.820 230 P CB -0.035 31.673 31.700 0.014 0.000 0.778 231 H N -1.413 117.820 119.070 0.270 0.000 2.592 231 H HA 0.180 4.736 4.556 0.000 0.000 0.291 231 H C 1.550 176.688 175.328 -0.316 0.000 1.052 231 H CA -0.716 55.159 56.048 -0.288 0.000 1.175 231 H CB -0.103 29.268 29.762 -0.653 0.000 1.378 231 H HN 0.142 nan 8.280 nan 0.000 0.576 232 G N 0.104 108.888 108.800 -0.028 0.000 2.418 232 G HA2 0.310 4.270 3.960 0.000 0.000 0.276 232 G HA3 0.310 4.270 3.960 0.000 0.000 0.276 232 G C 0.231 175.067 174.900 -0.106 0.000 1.442 232 G CA 0.191 45.251 45.100 -0.067 0.000 1.066 232 G HN 0.544 nan 8.290 nan 0.000 0.553 233 G N -3.354 105.403 108.800 -0.071 0.000 2.705 233 G HA2 0.483 4.443 3.960 0.000 0.000 0.686 233 G HA3 0.483 4.443 3.960 0.000 0.000 0.686 233 G C 0.108 174.965 174.900 -0.072 0.000 1.285 233 G CA 0.118 45.178 45.100 -0.066 0.000 0.800 233 G HN 2.002 nan 8.290 nan 0.000 0.611 234 G N -1.321 107.448 108.800 -0.051 0.000 2.933 234 G HA2 0.767 4.727 3.960 0.000 0.000 0.203 234 G HA3 0.767 4.727 3.960 0.000 0.000 0.203 234 G C 0.227 175.107 174.900 -0.033 0.000 1.170 234 G CA 1.160 46.233 45.100 -0.046 0.000 0.880 234 G HN 1.889 nan 8.290 nan 0.000 0.573 235 E N -1.449 118.735 120.200 -0.027 0.000 2.694 235 E HA 0.027 4.377 4.350 0.000 0.000 0.272 235 E C 0.358 176.948 176.600 -0.018 0.000 1.040 235 E CA 2.117 58.505 56.400 -0.020 0.000 0.809 235 E CB -1.515 28.175 29.700 -0.016 0.000 1.389 235 E HN 2.364 nan 8.360 nan 0.000 0.413 236 G N -0.231 108.557 108.800 -0.021 0.000 2.857 236 G HA2 -0.017 3.943 3.960 0.000 0.000 0.166 236 G HA3 -0.017 3.943 3.960 0.000 0.000 0.166 236 G C 0.418 175.308 174.900 -0.018 0.000 1.060 236 G CA 0.097 45.186 45.100 -0.017 0.000 0.976 236 G HN 0.269 nan 8.290 nan 0.000 0.549 237 R N -0.530 119.955 120.500 -0.026 0.000 3.596 237 R HA -0.343 3.997 4.340 0.000 0.000 0.259 237 R C 1.124 177.406 176.300 -0.030 0.000 0.674 237 R CA 2.137 58.220 56.100 -0.028 0.000 1.213 237 R CB -1.864 28.431 30.300 -0.008 0.000 0.823 237 R HN 1.605 nan 8.270 nan 0.000 0.604 238 N N -1.497 117.204 118.700 0.003 0.000 6.114 238 N HA -0.208 4.532 4.740 0.000 0.000 0.393 238 N C 0.149 175.702 175.510 0.071 0.000 0.998 238 N CA 1.528 54.593 53.050 0.025 0.000 2.178 238 N CB -0.868 37.617 38.487 -0.003 0.000 0.678 238 N HN 0.473 nan 8.380 nan 0.000 0.598 239 F N -1.422 118.472 119.950 -0.094 0.000 1.779 239 F HA 0.258 4.785 4.527 0.000 0.000 0.242 239 F C 1.182 176.911 175.800 -0.118 0.000 1.262 239 F CA 1.826 59.744 58.000 -0.137 0.000 1.261 239 F CB -0.611 38.289 39.000 -0.167 0.000 2.036 239 F HN 0.986 nan 8.300 nan 0.000 0.123 240 G N 4.092 113.043 108.800 0.252 0.000 2.449 240 G HA2 -0.273 3.687 3.960 0.000 0.000 0.304 240 G HA3 -0.273 3.687 3.960 0.000 0.000 0.304 240 G C 0.029 174.995 174.900 0.109 0.000 0.962 240 G CA 1.273 46.419 45.100 0.078 0.000 0.943 240 G HN 0.541 nan 8.290 nan 0.000 0.514 241 K N -1.732 118.825 120.400 0.262 0.000 2.399 241 K HA 0.516 4.836 4.320 0.000 0.000 0.260 241 K C -0.757 175.901 176.600 0.097 0.000 1.049 241 K CA -1.129 55.300 56.287 0.238 0.000 0.890 241 K CB 1.298 34.009 32.500 0.352 0.000 1.430 241 K HN 0.251 nan 8.250 nan 0.000 0.459 242 H N 0.906 120.117 119.070 0.234 0.000 2.527 242 H HA 0.198 4.754 4.556 0.000 0.000 0.321 242 H C -2.328 173.208 175.328 0.347 0.000 1.087 242 H CA -1.479 54.674 56.048 0.175 0.000 1.337 242 H CB 0.767 30.604 29.762 0.126 0.000 1.440 242 H HN 0.091 nan 8.280 nan 0.000 0.490 243 P HA -0.062 nan 4.420 nan 0.000 0.258 243 P C -0.950 176.597 177.300 0.412 0.000 1.214 243 P CA 0.250 63.668 63.100 0.530 0.000 0.872 243 P CB 0.060 31.928 31.700 0.279 0.000 0.890 244 V N 0.940 121.102 119.914 0.413 0.000 3.001 244 V HA 0.757 4.877 4.120 0.000 0.000 0.314 244 V C 0.215 176.327 176.094 0.030 0.000 1.099 244 V CA -0.964 61.445 62.300 0.182 0.000 0.989 244 V CB 1.715 33.643 31.823 0.176 0.000 1.040 244 V HN 0.444 nan 8.190 nan 0.000 0.434 245 T N -0.285 114.315 114.554 0.077 0.000 2.860 245 T HA 0.371 4.721 4.350 0.000 0.000 0.299 245 T C -1.606 173.029 174.700 -0.109 0.000 1.045 245 T CA -0.969 61.189 62.100 0.097 0.000 1.071 245 T CB 0.764 69.801 68.868 0.281 0.000 0.985 245 T HN 0.677 nan 8.240 nan 0.000 0.537 246 P HA -0.032 nan 4.420 nan 0.000 0.229 246 P C 0.028 176.642 177.300 -1.144 0.000 1.147 246 P CA 0.989 63.337 63.100 -1.254 0.000 0.766 246 P CB -0.065 30.686 31.700 -1.582 0.000 0.775 247 W N -1.529 119.651 121.300 -0.200 0.000 2.300 247 W HA 0.429 5.089 4.660 0.000 0.000 0.366 247 W C 0.496 176.970 176.519 -0.074 0.000 0.913 247 W CA -0.222 57.051 57.345 -0.120 0.000 2.200 247 W CB -0.090 29.318 29.460 -0.087 0.000 1.182 247 W HN -0.026 nan 8.180 nan 0.000 0.586 248 G N 2.157 110.988 108.800 0.052 0.000 2.392 248 G HA2 -0.121 3.839 3.960 0.000 0.000 0.290 248 G HA3 -0.121 3.839 3.960 0.000 0.000 0.290 248 G C -0.847 174.112 174.900 0.099 0.000 1.032 248 G CA 0.222 45.366 45.100 0.073 0.000 1.269 248 G HN 0.147 nan 8.290 nan 0.000 0.511 249 V N 1.033 121.012 119.914 0.109 0.000 2.610 249 V HA 0.417 4.537 4.120 0.000 0.000 0.298 249 V C 0.236 176.390 176.094 0.100 0.000 1.067 249 V CA -1.498 60.859 62.300 0.094 0.000 0.894 249 V CB 1.864 33.745 31.823 0.097 0.000 1.015 249 V HN 0.633 nan 8.190 nan 0.000 0.432 250 Q N 2.024 121.874 119.800 0.082 0.000 2.436 250 Q HA -0.026 4.314 4.340 0.000 0.000 0.292 250 Q C 0.788 176.844 176.000 0.094 0.000 1.229 250 Q CA 0.442 56.302 55.803 0.094 0.000 1.008 250 Q CB -0.565 28.204 28.738 0.051 0.000 1.220 250 Q HN 0.838 nan 8.270 nan 0.000 0.432 251 T N 1.137 115.763 114.554 0.121 0.000 3.400 251 T HA 0.027 4.377 4.350 0.000 0.000 0.254 251 T C 0.828 175.584 174.700 0.094 0.000 1.153 251 T CA 0.433 62.597 62.100 0.108 0.000 1.012 251 T CB 0.093 69.038 68.868 0.127 0.000 0.994 251 T HN 0.275 nan 8.240 nan 0.000 0.555 252 K N -0.072 120.380 120.400 0.087 0.000 2.491 252 K HA 0.391 4.711 4.320 0.000 0.000 0.211 252 K C 1.207 177.838 176.600 0.051 0.000 1.210 252 K CA -0.008 56.320 56.287 0.069 0.000 1.003 252 K CB 0.946 33.492 32.500 0.075 0.000 1.009 252 K HN 0.314 nan 8.250 nan 0.000 0.577 253 G N -0.540 108.289 108.800 0.048 0.000 3.392 253 G HA2 0.296 4.256 3.960 0.000 0.000 0.185 253 G HA3 0.296 4.256 3.960 0.000 0.000 0.185 253 G C -0.714 174.201 174.900 0.026 0.000 1.206 253 G CA -0.400 44.719 45.100 0.032 0.000 0.776 253 G HN -0.076 nan 8.290 nan 0.000 0.697 254 K N -1.078 119.333 120.400 0.018 0.000 2.326 254 K HA -0.262 4.058 4.320 0.000 0.000 0.145 254 K C 0.755 177.361 176.600 0.011 0.000 1.453 254 K CA 1.802 58.096 56.287 0.012 0.000 0.694 254 K CB -1.017 31.492 32.500 0.015 0.000 0.547 254 K HN 0.624 nan 8.250 nan 0.000 0.982 255 K N -2.192 118.213 120.400 0.008 0.000 2.325 255 K HA -0.089 4.231 4.320 0.000 0.000 0.139 255 K C 0.556 177.156 176.600 -0.001 0.000 2.050 255 K CA 1.327 57.617 56.287 0.005 0.000 1.231 255 K CB 0.114 32.616 32.500 0.003 0.000 2.204 255 K HN 0.848 nan 8.250 nan 0.000 0.512 256 T N -0.871 113.680 114.554 -0.004 0.000 11.562 256 T HA -0.339 4.011 4.350 0.000 0.000 0.412 256 T C 0.267 174.958 174.700 -0.015 0.000 1.498 256 T CA 1.611 63.704 62.100 -0.013 0.000 2.462 256 T CB -1.489 67.368 68.868 -0.018 0.000 2.836 256 T HN 0.290 nan 8.240 nan 0.000 0.936 257 R N 2.733 123.226 120.500 -0.011 0.000 2.976 257 R HA 0.231 4.571 4.340 0.000 0.000 0.354 257 R C -0.320 175.974 176.300 -0.009 0.000 0.794 257 R CA 1.259 57.352 56.100 -0.011 0.000 1.085 257 R CB -0.836 29.460 30.300 -0.007 0.000 0.896 257 R HN 0.580 nan 8.270 nan 0.000 0.393 258 S N 4.097 119.789 115.700 -0.012 0.000 2.312 258 S HA 0.166 4.636 4.470 0.000 0.000 0.173 258 S C 0.018 174.613 174.600 -0.009 0.000 1.488 258 S CA -0.801 57.394 58.200 -0.010 0.000 1.239 258 S CB 0.320 63.512 63.200 -0.013 0.000 1.215 258 S HN 0.764 nan 8.310 nan 0.000 0.438 259 N N 3.094 121.793 118.700 -0.002 0.000 2.607 259 N HA 0.155 4.895 4.740 0.000 0.000 0.207 259 N C 0.912 176.429 175.510 0.011 0.000 1.040 259 N CA 0.770 53.821 53.050 0.002 0.000 0.947 259 N CB -0.010 38.480 38.487 0.006 0.000 1.293 259 N HN 0.695 nan 8.380 nan 0.000 0.446 260 K N -0.281 120.128 120.400 0.016 0.000 3.577 260 K HA -0.215 4.105 4.320 0.000 0.000 0.300 260 K C 0.865 177.484 176.600 0.031 0.000 1.235 260 K CA 1.403 57.700 56.287 0.017 0.000 1.028 260 K CB -0.591 31.914 32.500 0.008 0.000 1.306 260 K HN 0.197 nan 8.250 nan 0.000 0.432 261 R N 0.203 120.729 120.500 0.043 0.000 2.427 261 R HA 0.040 4.380 4.340 0.000 0.000 0.262 261 R C 0.865 177.246 176.300 0.135 0.000 0.943 261 R CA 1.203 57.345 56.100 0.069 0.000 1.081 261 R CB 0.437 30.765 30.300 0.047 0.000 1.166 261 R HN 0.416 nan 8.270 nan 0.000 0.534 262 T N -5.190 109.447 114.554 0.137 0.000 3.074 262 T HA 0.068 4.418 4.350 0.000 0.000 0.258 262 T C 0.844 175.680 174.700 0.227 0.000 0.891 262 T CA -0.073 62.173 62.100 0.242 0.000 0.867 262 T CB 0.105 69.036 68.868 0.105 0.000 1.261 262 T HN -0.078 nan 8.240 nan 0.000 0.537 263 D N 2.649 123.106 120.400 0.094 0.000 2.191 263 D HA -0.181 4.459 4.640 0.000 0.000 0.195 263 D C 1.840 178.140 176.300 0.000 0.000 1.003 263 D CA 1.824 55.849 54.000 0.042 0.000 0.867 263 D CB -0.231 40.575 40.800 0.011 0.000 0.926 263 D HN 0.514 nan 8.370 nan 0.000 0.450 264 K N 0.739 121.096 120.400 -0.071 0.000 2.077 264 K HA -0.184 4.136 4.320 0.000 0.000 0.213 264 K C 0.888 177.252 176.600 -0.393 0.000 1.051 264 K CA 1.234 57.334 56.287 -0.312 0.000 0.929 264 K CB -0.765 31.384 32.500 -0.584 0.000 0.715 264 K HN 0.226 nan 8.250 nan 0.000 0.451 265 F N 0.799 120.696 119.950 -0.087 0.000 2.843 265 F HA 0.386 4.913 4.527 0.000 0.000 0.290 265 F C -0.032 175.717 175.800 -0.086 0.000 1.221 265 F CA -0.254 57.668 58.000 -0.130 0.000 1.413 265 F CB -0.207 38.687 39.000 -0.176 0.000 1.019 265 F HN -0.116 nan 8.300 nan 0.000 0.512 266 I N -0.195 120.406 120.570 0.052 0.000 2.534 266 I HA 0.230 4.400 4.170 0.000 0.000 0.288 266 I C 0.121 176.243 176.117 0.008 0.000 1.077 266 I CA -0.496 60.825 61.300 0.035 0.000 1.051 266 I CB 2.380 40.402 38.000 0.037 0.000 1.234 266 I HN -0.117 nan 8.210 nan 0.000 0.425 267 V N 5.012 124.932 119.914 0.011 0.000 2.785 267 V HA 0.286 4.406 4.120 0.000 0.000 0.226 267 V C 0.809 176.908 176.094 0.007 0.000 1.127 267 V CA 0.205 62.509 62.300 0.006 0.000 1.193 267 V CB 0.023 31.852 31.823 0.011 0.000 0.926 267 V HN 0.573 nan 8.190 nan 0.000 0.507 268 R N 1.412 121.918 120.500 0.011 0.000 2.295 268 R HA 0.359 4.699 4.340 0.000 0.000 0.324 268 R C -0.320 175.986 176.300 0.010 0.000 0.968 268 R CA -0.440 55.666 56.100 0.010 0.000 0.837 268 R CB 0.977 31.284 30.300 0.012 0.000 1.133 268 R HN 0.350 nan 8.270 nan 0.000 0.450 269 R N 2.155 122.659 120.500 0.008 0.000 2.738 269 R HA 0.059 4.399 4.340 0.000 0.000 0.268 269 R C 0.425 176.728 176.300 0.006 0.000 1.062 269 R CA -0.268 55.836 56.100 0.006 0.000 1.158 269 R CB 0.483 30.786 30.300 0.005 0.000 1.046 269 R HN 0.491 nan 8.270 nan 0.000 0.493 270 R N 1.500 122.002 120.500 0.003 0.000 2.486 270 R HA -0.029 4.311 4.340 0.000 0.000 0.303 270 R C -0.870 175.432 176.300 0.004 0.000 0.958 270 R CA 0.732 56.833 56.100 0.002 0.000 1.077 270 R CB 0.337 30.636 30.300 -0.002 0.000 0.921 270 R HN 0.502 nan 8.270 nan 0.000 0.406 271 S N 0.000 115.704 115.700 0.006 0.000 2.498 271 S HA 0.000 4.470 4.470 0.000 0.000 0.327 271 S CA 0.000 58.205 58.200 0.008 0.000 1.107 271 S CB 0.000 63.206 63.200 0.009 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517